John A. Pople

List of Publications 1950-1989

The following list may be found in
Int. J. Quant. Chem., 38, 355-371 (1990).

[1] J. A. Pople and Sir John Lennard-Jones,The Molecular Orbital Theory of Chemical Valency: IV. The Significance of Equivalent Orbitals, Proc. Roy. Soc. A 202, 166 (1950).

[2] J. A. Pople, The Molecular Orbital Theory of Chemical Valency: V. The Structure of Water and Similar Molecules, Proc. Roy. Soc. A 202, 323 (1950).

[3] J. A. Pople and Sir John Lennard-Jones, The Molecular Orbital Theory of Chemical Valency: IX. The Interaction of Paired Electrons in Chemical Bonds, Proc. Roy. Soc. A 210, 190 (1951).

[4] J. A. Pople and Sir John Lennard-Joncs, A Survey of the Principles Determining the Structure and Properties of Molecules: 1. The Factors Responsible for Molecular Shape and Bond Energies, Disc. Faraday Soc. 10 (1951).

[5] J. A. Pople and Sir John Lennard-Jones, Molecular Association in Liquids: 1. Molecular Association Due to Lone-Pair Electrons, Proc. Roy. Soc. A 205, 155 (1951).

[6] J. A. Pople, Molecular Association in Liquids: II. A Theory of the Structure of Water, Proc. Roy. Soc. A 205, 163 (1951).

[7] The Communal Entropy of Dense Systems, J. A. Pople, Phil. Mag. 42, 459 (1951).

[8] J. A. Pople and Sir John Lennard-Jones, The Spatial Correlation of Electrons in Atoms and Molecules: 1. Helium and Similar Two Electron Systems in Their Ground States, Phil. Mag. 43, 581 (1952).

[9] J. A. Pople and A. Brickstock,The Spatial Correlation of Electrons in Atoms and Molecules II. Two-electron Systems in Excited States, Phil. Mag. 43, 1090 (1952).

[10] J. A. Pople, Molecular Association in Liquids: III. A Theory of Cohesion of Polar Liquids, Proc. Roy. Soc. A 215, 67 (1952).

[11] J. A. Pople and A. Brickstock,The Spatial Correlation of Electrons in Atoms and Molecules: III. Influence of Spin and Antisymmetry on the Correlation of Electrons, Phil. Mag. 44, 697 (1953).

[12] J.A. Pople and A. Brickstock, The Spatial Correlation of Electrons in Atoms and Molecules: IV. The Correlation of Electrons on Spherical Surface, 3. Phil. Mag. 44, 705 (1953).

[13] J. A. Pople, A. C. Hurley, and Sir John Lennard-Jones, The Molecular Orbital Theory of Chemical Valency: XVI. A Theory of Paired-electrons in Polyatomic Moleeules, Proc. Roy. Soc. A 220, 446 (1953).

[14] J. A. Pople, Dielectric Polarization of a Dipolar Lattice, Phil. Mag. 222 [44], 1276 (1953).

[15] J. A. Pople and A. B. F. Duncan, The Structure of Some Simple Molecules with Lone Pair Electrons, Trans Faraday Soc. 49, 217 (1953).

[16] J. A. Pople, Electron Interaction in Unsaturated Hydrocarbons, Trans. Faraday Soc. 49, 1375 (1953).

[17] J. A. Pople, The Statistical Mechanics of Systems with Non-central Force Fields, Faraday Soc. Disc. 15 (1953).

[18] J. A. Pople, The Cell Theory of Liquid Mixtures, Trans. Faraday Soc. 49, 591 (1953).

[19] J. A. Pople, (a) The Viscosity of Isotopic Substances, J. A. Pople, Physica, 19, 668 (1953); (b) The Electronic Structure and Polarity of the Water Molecule, J. Chem. Phys. 21, 2234 (1953).

[20] J. A. Pople and A. Brickstock, Resonance Energies and Charge Distributions of Unsaturated Hydrocarbon Radicals and Ions, Trans. Faraday Soc. 50, 901 (1954).

[21] J. A. Pople and R. K. Nesbet, I. Self-consistent Orbitals for Radicals, Chem. Phys. 22, 571 (1954).

[22] J. A. Pople, The Statistical Mechanics of Assemblies of Axially Symmetrie Molecules: 1. General Theory, Proc. Roy. Soc. A 221, 498 (1954).

[23] J. A. Pople, The Statistical Mechanics of Assemblies of Axially Symmetric Molecules: II Second Virial Coefficients Proc. Roy. Soc. A 221, 508 (1954).

[24] J. A. Pople and N. S. Hush, Ionization Potentials and Electron Affinities of Conjugated Hydrocarbon Molecules and Radicals, Trans. Faraday Soc. 51, 600 (1955).

[25] J. A. Pople, The Electronic Spcctra of Aromatic Molecules. II. A Theory Treatment of Excited States of Alternant Hydrocarbon Molecules Based an Self-consistent Molecular Orbitals, Proc. Roy. Soc. A 68, 81 (1955).

[26] J. A. Pople and H. C. Longuet-Higgins, The Electronic Spectra of Aromatic Molecules. IV. Excited States of Odd Alternant Hydrocarbon Radicals and Ions, Proc. Roy. Soc. A 68, 591 (1955).

[27] J. A. Pople, Molecular Orbital Perturbation Theory: 1. A Perturbation Method Based an Self-consistent Orbitals, Proc. Roy. Soc. A 233, 233 (1955).

[28] J. A. Pople and P. Schofield, Molecular Orbital Perturbation Theory: II. Charge Displacement and Stabilization in Conjugated Molecules, Proc. Roy. Soc. A 233, 241 (1955).

[29] J. A. Pople and A. D. Buckingham, The Dielectric Constant of an Imperfect Non-polar Gas, Trans. Faraday Soc. 51, 1029 (1955).

[30] J. A. Pople and A. D. Buckingham, The Statistical Mechanics of Imperfect Polar Gases: 1. Second Virial Coefficients, Trans. Faraday Soc. 51, 1173 (1955).

[31] J. A. Pople and A. D. Buckingham, The Statistical Mechanics of Imperfect Polar Gases: II. Dielectric Polarization, Trans. Faraday Soc. 51, 1179 (1955).

[32] J. A. Pople A. D. Buckingham, Theoretical Studies of the Kerr Effect: 1. Deviation form a Linear Polarization Law, Proc. Roy. Soc. A 68, 905 (1955).

[33] J. A. Pople and A. D. Buckingham, A Theory of Magnetic Double Refraction, Proc. Roy. Soc. A 69, 1133 (1955).

[34] J. A. Pople and H. C. Longuet-Higgins, Transport Properties of a Dense Fluid of Hard Spheres, J. Chem. Phys. 25, 884 (1955).

[35] J. A. Pople and A. D. Buckingham, (a) Electromagnetic Properties of Compressed Gases, Faraday Soc. Disc. (1955);J. A. Pople, (b) Molecular Orbital and Valence Band Methods, Svensk. Kem. Tidskr, 67, 8 (1955).

[36] J. A. Pople and J. N. Murrell, The Intensities of the Symmetry-forbidden Electronic Bands of Benzene, Proc. Phys. Soc. A. 69, 245 (1956).

[37] J. A. Pople, Proton Magnetic Resonance of Hydrocarbons, J. Chem. Phys. 24, 1111 (1956).

[38] J. A. Pople, H. J. Bernstein, and W. 0. Schneider, The Proton Magnetic Resonance Spectra of Conjugated Aromatic Hydrocarbons, Proc. Roy. Soc. A 236, 515 (1956).

[39] J. A. Pople, Application of Self-consistent Molecular Orbital Methods to pi-electrons, J. Phys. Chem. 61, 6 (1957).

[40] J. A. Pople and P. Schofield, Electric Polarizability of Atoms and Molecules, Phil. Mag. 2, 591 (1957).

[41] J. A. Pople, The Molecular-Orbital and Equivalent-Orbital Approach to Molecular Structure, Quarterly Reviews 11, 273 (1957).

[42] J. A. Pople and H. C. Longuet-Higgins, Electronic Spectral Shifts of Non-polar Molecules in Non-polar Solvents, J. Chem. Phys. 27, 192 (1957).

[43] J. A. Pople and J. W. Sidman, Intensity of the Symmetry-forbidden Electronic Absorption Band of Formaldehyde, J. Chem. Phys. 27, 1270 (1957).

[44] J. A. Pople and A. D. Buckingham, The Polarization of a Hydrogen Atom in Combined Electric and Magnetic Fields, Camb. Phil. Soc. 53, 262 (1957).

[45] J. A. Pople and B. J. Alder, Third Virial Coefficient for Intermolecular Potentials with Hard-sphere Cores, J. Chem. Phys. 26, 325 (1957).

[46] J. A. Pople and A. D. Buckingham, Electric Quadrupole Moments and Dielectric Constants, J.Chem. Phys. 27, 820 (1957).

[47] J. A. Pople ,H. J. Bernstein, and W. G. Schneider, The Analysis of Nuclear Magnetic Resonance Spectra: I. Systems of Two and Three Nuclei, Can. J. Chem. 35, 65 (1957).

[48] J. A. Pople, W.G. Schneider, and H.J. Bernstein, The Analysis of Nuclear Magnetic Resonance Spectra: II. Two Pairs of Two Equivalent Nuclei, Can. J. Chem. 35, 1060 (1957).

[49] J. A. Pople, W. G. Schneider, and H. J. Bernstein, The Analysis of Nuclear Magnetic Resonance Spectra: III. Pyridine and Some Deuterated Pyridines, Can. J. Chem. 35, 1487 (1957).

[50] J Pople, The Theory of Chemical Shifts in Nuclear Magnetic Resonance: I. Induced Current Densities, Proc. Roy. Soc. A 239, 541 (1957).

[51] J. A. Pople, The Theory of Chemical Shifts in Nuclear Magnetic Resonance: II. Interpretation of Proton Shifts, Proc. Roy. Soc. A 239, 550 (1957).

[52] J. A. Pople, H. J. Bernstein, and W. G. Schneider, Proton Magnetic Resonance Spectrum of Naphthalene, J. Chem. Phys. 26, 957 (1957).

[53] J. A. Pople and H. C. Longuet-Higgins, Deplacements Spectaux de Frequences Electroniques de Molecules non Polaires dans des Solvants Non Polaires, Colloques Internationaux du Centre National de la Recherche Scientifique 77, 337 (1957).

[54] J. A. Pople, Molecular Orbital Theory of Aromatic Ring Currents, Mol. Phys. 1, 175 (1958).

[55] J. A. Pople, Nuclear Magnetic Resonance and Rotational Isomerism in Substituted Ethanes, Mol. Phys. 1, 3 (1958).

[56] J. A. Pople, Nuclear Spin Coupling by Electron Orbital Polarization, Mol. Phys. 1, 216 (1958).

[57] J. A. Pople, The Effect of Quadrupole Rela.xation on Nuclear Magnetic Resonance Multiplets, Mol. Phys. 1, 168 (1958).

[58] J. A. Pople and H. C. Longuet-Higgins, Theory of the Renner Effect in the NH2 Radical, Mol. Phys. 1, 372 (1958).

[59] J. A. Pople and J. W. Marshall, Nuclear Magnetic Shielding of a Hydrogen Atom in an Electric Field, Mol. Phys. 1, 199 (1958).

[60] 3. A. Pople, R. J. Abraham, and H. J. Bernstein, The Analysis of Nuclear Magnetic Resonance Spectra: IV. Four Nuclei: AB2, Can. J. Chem. 36, 1302 (1958).

[61] J. A. Pople, High Resolution Proton Magnetic Resonance of Organic Compounds, The American Chemical Special Society Publication 12, 211 (1958).

[62] J. A. Pople, H. C. Longuet-Higgins and J. P. Valleau, The Transport of Energy and Matter in a Dense Two-component Mixture of Hard Spheres, Proceedings of the International Symposium on Transport Process in Statisticat Mechanics (Interscience Publishers, Inc., Brussels, 1958), p. 73.

[63] J. A. Pople, W. G. Schneider, and H. J. Bemstein, The Proton Magnetic Resonance Spectra of Azulene and Acepleiadylene, J. Am. Chem. Soc. 80, 3497 (1958).

[64] J. A. Pople, W. G. Schneider, and H. J. Bernstein, Proton Magnetic Resonance Chemical Shift of Free (gaseous) and Associated (liquid) Hydride Molecules, J. Chem. Phys. 284, 601 (1958).

[65] J. A. Pople, W. G. Schneider, and H. J. Bernstein, High Resolution Nuclear Magnetic Resonance, (McGraw-Hill, New York, 1959).

[66] J. A. Pople, Quantum Theory. Theory of Molecular Structure and Valence, Ann. Rev. Phys. Chem. 10, 331 (1959).

[67] J. A. Pople, The Renner Effect anti Spin-Orbit Coupling, Mol. Phys. 3, 16 (1960).

[68] J. A. Pople, Nuclear Magnetic Resonance, Annual Reports on the Progress of Chemistrv 56, 78 (1960).

[69] J. A. Pople and T. W. Marshall, Nuclear Magnetic Shielding and Diamagnetic Susceptibility of Interacting Hydrogn Atoms, Mol. Phvs. 3, 339 (1960).

[70] J. A. Pople and R. J. Abraham, Rotational Isomerism in Aldehydes, Mol. Phvs. 3, 609 (1960).

[71] J. A. Pople and T. Schaefer, The Analysis of Complex Nuclear Magnetic Resonance Spectra: I. Systems with One Pair of Strongly Coupled Nuclei, Mol. Phys. 3, 547 (1960).

[72] J. A. Pople and P. Diehl, The Analysis of Complex Nuclear Magnetic Resonance Spectra: II. Some Further Systems with One Strong Coupling Constant, Mol. Phys. 3, 557 (1960).

[73] J. A. Pople and F. E. Karasz, The Theory of Fusion of Molecular Crystals: I. The Effects of Hindered Rotation, J. Phys. Chem. Solids 18, 28 (1961).

[74] Molecular Orbital Theory and Crystals, Proceedings of the Symposium on Electrical Conductivity in Organic Solids (John Wiley & Sons, New York, 1961), p. 147.

[75] J. A. Pople and F. E. Karasz, A Theory of Fusion of Molecular Crystals: II. Phase Diagrams and Relations witlt Solid State Tran. sitions, J. Phys. Chem. Solids 20, 294 (1961).

[76] J. A. Pople and S H. Walmsley, Electronic States of Long Polyenes with Alternating Bond Lengths, Trans. Faraday Soc. 58, 441 (1962).

[77] J. A. Pople and S. H. Walmsley, Bond Altemation Defects in Lang Polyene Molecules, Mol. Phys. 5, 15 (1962).

[78] J. A. Pople and M. J. P. Musgrave, The Stability Under Pressure of Crystals with the Diamond or Zinc-blends Structure, J. Phys. Chem. Solids 23, 321 (1962).

[79] J. A. Pople and M. J. P. Musgrave, A General Valence Force Field for Diamond, Proc. Roy. Soc. A 268, 474 (1962).

[80] J. A. Pople, Molecular Orbital Theory of Diamagnetism: I. An Approximate LCAO Scheme, J. Chem. Phys. 37, 53 (1962).

[81] J. A. Pople, Molecular Orbital Theory of Diamagnetism: II. Calculation of Pascal Constants for Same Noncyclic Molecules, J. Chem. Phys. 37, 60 (1962).

[82] Reply to a letter by H. F. Hameka, J. Chem. Phys. 37, 3009, (1962). [83] <I>The Physics sud Chemistry of High Pressures — Introductiou to Physics sud Chemistry at Ultra High Pressures, Proceedings Conference an Physics and Chemistry of High Pressures, London, 27—29 June, 1962.

[84) J. A. Pople, The Theory of Chemical Shifts, Disc. Faraday Soc. 34, 7 (1962).

[85) J. A. Pople, A Molecular Orbital Theory of Diamagnetic Polarization: III. Anisotropic Properties of the Carbonate abd Nitrate Ions, 1. Chem. Phys. 38, 1276 (1963).

[86] J. A. Pople and M. Karplus, The Theory of Carbon NMR Chemical Shifts in Conjugated Molecules, J. Chem. Phys. 38, 2803 (1963).

[87] J. A. Pople sud A. D. Buckingham, High Resolution NMR Spectra in Electric Fields, Trans. Faraday Soc. 59, 2421 (1963).

[88] J. A. Pople sud S. H. Walmsley, Intermolecular Vibrations of Solid Carbon Dioxide, Mol. Phys. 4, 345 (1964).

[89] J. A. Pople and D. P. Santry, A Molecular Orbital Theory of Hydrocarbons: I. Band Debocalization in Paraffins, Mol. Phys. 7, 269 (1964).

[90] J. A. Pople, The Theory of Carbon Chemical Shifts in NMR, Mol. Phys. 7, 301 (1964).

[91] J. A. Pople and D. P. Santry, Molecular Orbital Theory of Nuclear Spin Coupling Constants, Mol.Phys. 8, 1 (1964).

[92] J. A. Pople, Molecular Orbital Theory of Diamaguetism: IV. Anisotropic Properties of Benzene, J. Chem. Phys. 41, 2559 (1964).

[93] A. A. Bothner-By sud 3. A. Pople, Nuclear Spin Coupling Between Geminal Hydrogen Atoms, J. Chem. Phys. 42, 1339 (1965).

[94] J. A. Pople and D. P. Santry, A Molecular Orbital Theory of Hydrocarbons II, Molec. Phys. 9, 301(1965).

[95] J. A. Pople sud D. P. Santry, A Molecular Orbital Theory of Hydrocarbons III, Molec. Phys. 9, 311 (1965).

[96] A. F. Ferguson and J. A. Pople, A Molecular Orbital Theory of Diamagnetism. V. Anisotropies of Same Aromatic Hydrogen Molecules, J. Phys. 42, 1560 (1965).

[97] A. A. Bothner-By and J. A. Pople, Diamagnetic Anisotropy of Electron Groups, Annual Review of Physical Chemistry, 16, 43 (1965).

[98] J. A. Pople, D. Santry, and G. A. Segal, Approximate Self-consistent Molecular Orbital Theory I. Invariant Procedures, J. Chem. Phys. 43, 5129 (1965).

[99] J. A. Pople and 6. A. Segal, Approximate Self-consistent Molecular Orbital Theory II. Calcul!ations with Complete Neglect of Differential Overlap, 1. Chem. Phys. 43, 5136 (1965).

[100] J. A. Pople, A Two Dimensional Chart of Quantum Chemistry, J. Chem. Phys. 43, S229 (1965>; J. A. Pople and L. Gedansky, Diamagnetic Susceptibility Tensors of Aromatic Substituents, (unpublished).

[101] J. A. Pople and 6. A. Segal, Approximate Self-consistent Molecular Orbital Theory III. CNDO Results for AB2 and AB3 systems, J. Chem. Phys. 44, 3289 (1966).

[102] K. G. Untch and J. A. Pople, Paramagnetic Ring Currents, J. Am. Chem. Soc. 88, 4811 (1966).

[103] J.A. Pople, Nuclear Magnetic Resonance in The Study of Liquids, Disc. Faraday Soc. 43, 192 (1967).

[104] M. Gordon and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds I. Substituent Effects and Dipole Moments, J. Am. Chem. Soc 89, 4253 (1967).

[105] J. A. Pople, D. Beveridge, and P. Dobosh, Approximate Self-consistent Molecular Orbital Theory V. Intermediate Neglect of Differential Overlap, J. Chem. Phys. 47, 2026 (1967).

[106] J. A. Pople, D. L. Beveridge and N. S. Ostlund, Recent Progress in Approximate Self-consistent Field Theory, Int. J. Quantum Chem. 1S, 293 (1967).

[107] J. A. Pople, J. Mclver, and N. Ostlund, Finite Perturbation Theory for Nuclear Spin Coupling Constants, Chem. Phys. Lett. 1, 465 (1967).

[108] J. Pople, D. Beveridge, and P. Dobosh, Molecular Orbital Theory of Geometry and Hyperfine Coupling Constants of Fluorinated Methyl Radicals, J. Chem. Phys. 48, 4802 (1968).

[109] J. A. Pople, D. L. Beveridge and P. Dobosh, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. II. Spin Densities in Paramagnetic Species, J. Am. Chem. Soc. 90, 4201 (1968).

[110] J. W. Mclver, Jr., N. S. Ostlund, and J. A. Pople, Self-Consistent Perturbation Theory I. Finite Perturbation Methods, J. Chem. Phys. 49, 2960 (1968).

[111] J. A. Pople, J. W. Mclver,Jr., and N. S. Ostlund, Self-Consistent Perturbation Theory. II. Nuclear Spin Coupling Constants, J. Chem. Phys 49, 2965 (1968).

[112] M. S. Gordon and J. A. Pople, Approximate SeIf-Consistent Molecular Orbital Theory. VI. INDO Calculated Equilibrium Geometries, M. S. Gordon, and J. A. Pople, J. Chem. Phys. 49, 4643 (1968); MBLD: Standard Geometric Models and Cartesian Coordinates of Molecules, QCPE, submitted (1968).

[113] J. A. Pople and D. L. Beveridge, The Delocalization of Unpaired Electron Density of Radicals into Substituent Phenyl Groups, J. Chem. Phys. 49, 4725 (1968).

[114] W. J. Hehre and J. A. Pople, Atomic Electron Populations for Some Simple Molecules, Chem. Phys. Lett. 2, 379 (1968).

[115] W. J. Hehre, R. F. Stewart, and J. A. Pople, Atomic Electron Populations by Molecular Orbital Theory, Symposium of the Faraday Soc. No. 2 (1968).

[116] M. D. Newton, N. S. Ostlund, and J. A. Pople, Projection of Diatomic Differential Overlap: Least Squares Projection of 2-Center Distributions Onto l-Center Functions, J. Chem. Phys. 49, 5129 (1968).

[117] N. S. Ostlund, M. D. Newton, J. W. McIver, and J. A. Pople, The Calculation of Nuclear Spin Coupling Constants from Ab Initio Wave Functions, J. Mag. Res. 1, 298 (1969).

[118] W. J. Hehre, R. F. Stewart, and J. A. Pople, Self-Consistent Molecular Orbital Methods I. Use of Gaussian Expansions of Slater Type Atomic Orbitals, J. Chem. Phys. 51, 2657 (1969).

[119] W. A. Lathan, W. J. Hehre, and J. A. Pople, Molecular Orbital Dissociation Energies for Small Hydrocarbons, Chem. Phys. Lett. 3, 579 (1969).

[120] M. D. Newton, W. A. Lathan, W. J. Hehre, and J. A. Pople, Self-Consistent Molecular Orbital Methods. III. Comparison of Gaussian Expansion and PDDO Methods Using Minimal STO Basis Sets, J. Chem. Phys. 51, 3927 (1969).

[121] Janet Del Bene and J. A. Pople, Intermolecular Energies of Small Water Polymers, Chem. Phys. Lett. 4, 426 (1969).

[122] G. E. Maciel, J. W. McIver, Jr., N. S. Ostlund, and J. A. Pople, Approximate Self-Consistent Molecular Theory of Nuclear Spin Coupling. I. Directly Bonded Atoms, J. Am. Chem. Soc. 92, 1 (1970).

[123] 0. E. Maciel, J. W. McIver, Jr., N. S. Ostlund, Approximate Self-Consistent Molecular Orbital Theory of Nuclear Spin Coupling. Fermi Contact Contributions to Coupling Between Carbon and Directly Bonded Atoms, and J. A. Pople, J. Am. Chem. Sec. 92, 11(1970).

[124] W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, Self-Consistent Molecular Orbital Methods IV. Use of Gaussian Expansions of Slater Type Atomic Orbitals. Extension to Second Row Molecules, J. Chem. Phys. 52, 2769 (1970).

[125] W. J. Hehre, W. A. Lathan, and J. A. Pople, Approximate Self-Consistent Molecular Orbital Theory of Nuclear Spin Coupling. III. Geminal Proton-Proton Coupling Constants, G. E. Maciel, J. W. McIver, Jr., N. S. Ostlund, and J. A. Pople, J. Am. Chem. Soc. 92, 4151 (1970);
Bond Lengths in Fluorinated Methanes, J. Amer. Chem. Sec., submitted (not published).

[126] W. J. Hehre and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. III. Ab initio Studies of Charge Distribution Using a Minimal Slater-Type Basis, J. Am. Chem. Sec. 92, 2191 (1970).

[127] G. E. Maciel, J. W. McIver, Jr., N. S. Ostlund, and J. A. Pople, Approximate Self-Consistent Molecular Orbital Theory of Nuclear Spin Coupling IV. Vicinal Proton-Proton Coupling Constants in Substituted Ethanes and Ethylenes and Related Compounds, J. Am. Chem. Sec. 92, 4497 (1970).

[128] G. E. Maciel, J. W. Mclver, Jr., N. S. Ostlund, and J. A. Pople, Approximated Self-Consistent Molecular Orbital Theory of Nuclear Spin Coupling V. Proton-Proton Coupling Constants in Substituted Benzenes, J. Am. Chem. Sec. 92, 4506 (1970).

[129] Marshall D. Newton, William A. Lathan, Warren J. Hehre, and John A. Pople, Self-Consistent Molecular Orbital Methods. V. Ab lnitio Calculations of Eqttilibrium Geometries and Quadratic Force Constants, J. Chem. Phys. 52, 4064 (1970).

[130] William A. Lathan, Warren J. Hehre, and John A. Pople, Barriers in Ethyl Cations (communication), J. Am. Chem. Sec. 94, 2141 (1970).

[131] Janet Del Bene and J. A. Pople, Theory of Molecular Interactions. I. Molecular Orbital Studies of Water Polymers Using A minimal Slater-Type Basis, J. Chem. Phys. 52, 4858 (1970).

[132] W. J. Hehre, and J. A. Pople,R. Ditchfietd, Self-Consistent Molecular Orbital Methods VI. Energy Optimized Gaussian Atomic Orbitals, J. Chem. Phys. 52, 5001 (1970).

[133] R. Ditchfield, W. J. Hehre, J. A. Pople, and L. Radom, Molecular Theory of Bond Separation, Chem. Phys. Letters 5, 13 (1970).

[134] L. Radom and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. IV. Internat Rotation in Hydrocarbons Using Minimal Slater-Type Basis, J. Am. Chem. Sec. 92, 4786 (1970).

[135] R. Ditchfield, D. P., Miller, and J. A. Pople, Self-Consistent Molecular Orbital Methods. VII. Convergence of Gaussian Expansions of Slater Type Atomic Orbitals in Calculations of First and Second Order Properties, J. Chem. Phys. 53, 613 (1970).

[136] W. J. Hehre, R. Ditchfield, and J. A. Pople, Self-Consistent Molecular Orbital Methods. VIII. Molecular Studies with Least Energy Minimal Atomic Orbitals, J. Chem. Phys. 53, 932 (1970).

[137] W. J. Hehre, R. Ditchfield, L. Radom, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. V. Molecular Theory of Bond Separation, J. Am. Chem. Sec. 92, 4796 (1970).

[138] J. A. Pople, <Molecular Orbital Methods in Organic Chemistry, Accounts of Chemical Research 3, 217 (1970).

[139] W. J. Hehre and J. A. Pople, The Methyl Inductive Effect on Acid-Base Strengths, Tetrahedron Letters 34, 2959 (1970).

[140] W. A. Lathan,W. J. Hehre, and J. A. Pople, Theoretical Structures for Protonated Methane and Protonated Ethane, Tetrahedron Letters 31, 2699 (1970).

[141] J. A. Pople, The Calculation of Wave Functions Taking Account of All Electrons, Aspects de la chimie Quantique Contemporaine“, Coloques Internationaux du Centre National de la Recherche Scientifique, No. 195 (1970).

[142] R. Ditchfield, D. P, Moller, and J. A. Pople, Molecular Orbital Thcoxy of Carbon NMR Chemical Shifts, Chem. Phys. Letters 6, 573 (1970).

[143] L. Radom and J. A. Pople, V. Buss, and P. v. R. Schleyer, Rotational Barriers of Alkyl Cations, J. Am. Chem. Sec. 92, 6380 (1970).

[144] J. A. Pople, Volker Buss, and Paul v. R. Schleyer, Rotational Barriers in l-Propyl Cations, Lee Radom, J. Am. Chem. Soc. 92, 6987 (1970).

[145] J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory, (McGraw-Hill, New York, 1970), Series in Advanced Chemistry.

[146] L. Radom, W. J. Hehre, and J. A. Pople, Molecular Orbital Theory of Electronic Structure of Organic Compounds. VII. A Systematic Study of Energies, Conformations and Bond Interactions, J. Am. Chem. Soc. 93, 289 (1971).

[147] Self-Consistent Molecular Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular Orbital Studies of Organic Molecules, R. Ditchfield, W. J. Hehrc, and J. A. Pople, 1. Chem. Phys. 54, 724 (1971).

[148] W. A. Lathan, W. J. Hehre, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. VI. Geometries and Energies of Small Hydrocarbons, J. Am. Chem. Soc. 93, 808 (1971).

[149] R. Ditchfield,D. P. Miller, and J. A. Pople, Self-Consistent Molecular Orbital Methods. XI. Molecular Orbital Theory of NMR Chemical Shifts, J. Chem. Phys. 54, 4186 (1971).

[150] J. Del Bene, R. Ditchfield, and J. A. Pople, Self-Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets, J. Chem. Phys. 55, 2236 (1971).

[151] Janet E. Del Bene, and J. A. Pople, Theory of Molecular Interactions. II. Molecular Orbital Studies of HF Polymers Using a Minimal Slater-Type Basis, J. Chem. Phys. 55, 2296 (1971).

[152] L. Radom, J. A. Pople, V. Buss, and P. v. R. Schleyer, Structures and Relative Stabilities of C₃H₇ ⁺ Cations, J. Am. Chem. Soc. 93, 1813 (1971).

[153] W. J. Hehre, R. Ditchfield, and J. A. Pople, Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molccular Orbital Studies of Organic Molecules, J. Chem. Phys. 56, 2257 (1971).

[154] L. Radom, W. J. Hehre, and J. A. Pople, Conformations and Heats of Formation of Organic Molecules Using a Minimal Slater Type Basis, J. Chem. Soc. A 2299 (1971).

[155] L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Molecular Orbital Theory of Electronic Structure or Organic Compounds. VIII. Geometries and Energies of C₃ Hydrocarbons, J. Am. Chem. Soc. 93, 5339 (1971).

[156] J. A. Pople, Electronic States and Wave Functions Associated with Orbital Energy Crossing, Int. J. Quant. Chem. 5, 175 (1971).

[157] W. A. Lathan, W. J. Hehre, L. A. Curtiss, and J. A. Pople, Molecular Orbital Theory of Electronic Structure of Organic Compounds X. A Systematic Study of Geometries and Energies, of AH_n Molecules and Cations, J. Am. Chem. Soc. 93, 6377 (1971).

[158] W. A. Lathan, L. A. Curtiss, and J. A. Pople, Theory of the Ionization of Ethane, Molec. Phys. 22, 1081 (1971).

[159] W.J. Hehre and J.A. Pople, Self-Consistent Molecular Orbital Methods. XIII. An Extended Gaussian Type Basis for Boron, J. Chem. Phys. 56, 4233 (1972).

[160] L. Radom, J. A. Pople, V. Buss and P. v. R. Schleyer, Molecular Orbital Theory of Electronic Strttcture of Organic Compounds, XI. Geometries and Energies of C₃H₇ ⁺ Cations, J. Am. Chem. Soc. 94, 311 (1972).

[161] Robert Ditchfield, Janet E. Delbene, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. IX. A Study of n —> pi^* Transition Energies in Small Molecules, J. Am. Chem. Soc. 94, 703 (1972).

[162] Warren J. Hehre, Leo Radom, and John A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XII. Conformations, Stabilities and Charge Distributions in Monosubstituted Benzenes, J. Am. Chem. Soc. 94, 1496 (1972).

[163] L. Radom, W. J. Hehre, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XIII. Fourier Component Analysis of Internal Rotation Potential Functions in Saturated Molecules, J. Am. Chem. Soc. 94, 2371 (1972).

[164] R. Ditchfield, J. Del Bene and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XIV. Equilibrium Geometries and Energies of Low Lying Excited States, J. Am. Chem. Soc. 94, 4806 (1972).

[165] Leo Radom, John A. Pople, and Willians L. Mock, Distortion of the Double Bond in Ethylene, Tetrahedron Letters 6, 479 (1972).

[166] Leo Radom and John A. Pople, Ab Initio Molecular Orbital Theory of Organic Molecules, MTP international Review of Science, 1, p. 71 (1972).

[167] L. Radom, W. J. Hehre, J. A. Pople, G. L. Carlson, and W. G. Fateley, Torsional Barriers in para-Substituted Phenols from ab inhtio Molecular Orbital Theory of Far Infrared Spectroscopy, J. Chem. Soc., Chem. Commun. 6, 308 (1972).

[168] Leo Radom, John A. Pople, and Paul von R. Schleyer, Molecular Orbital Theory of the Electronic Structure of Organic Compounds XVI. Conformations and Stabilities of Substituted Ethyl, Propyl and Butyl Cations, J. Am. Chem. Soc. 94, 5935 (1972).

[169] Warren J. Hehre and John A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XV. The Protonation of Benzene, J. Am. Chem. Soc. 94, 6901 (1972).

[170] Leo Radom, William A. Lathan, Warren J. Hehre, and John A. Pople, Internal Rotation in Same Organic Molecules Containing Methyl, Amino, Hydroxyl and Formyl Groups, Australian J. Chem. 25, 1601 (1972).

[171] , P. C. Hariharan, W. A. Lathan, and J. A. Pople, Molecular Orbital Theory of Simple Carbonium Ions, Chem. Phys. Lett. 14, 385 (1972).

[172] Warren J. Hehre, Leo Radom, and John A. Pople, Inversion Barriers in para-Substituted Anilines from ab initio Molecular Orbital Theory, Chem. Commun. 669, (1972).

[173] G. A. Jefferey, J. A. Pople, and L. Radom, The Application of ab initio Molecular Orbital Theory to the Anomeric Effect. A Comparison of Theoretical Predictions and Experimenlal Data on Conformations and Bond Length in Some Pyranoses and Methyl Pyranosides, Carbohydrate Research 25, 117 (1972).

[174] Roald Hoffmann, Leo Radom, John A. Pople, Paul v. R. Schleyer, Warren J. Hehre, and Lionel Salem, Strang Conformational Consequences of Hyperconjugation, J. Amer. Chem. Soc. 94, 6221 (1972).

[175] J. A. Pople, Quantum Chemistry. Theory of Geometries and Energies of Small Molecules, Computational Methods for Large Molecules and Localized States in Solids, Ed. F. Herman, A. D. McLean, and R. K. Nesbet (Plenum Press, New York, 1972), p. 11.

[176] P. C. Hariharan and J. A. Pople, The Effect of d-Functions an Molecular Orbital Energies for Hydrocarbons, Chem. Phys. Letters 16, 217 (1972).

[177] Janet E. Del Bene and J. A. Pople, Theory of Molecular Interactions. III. A Comparison of Studies of H20 Polymers Using Different Molecular Orbital Basis Sets, J. Chem. Phys. 58, 3605 (1973).

[178] John A. Pople and Leo Radom, Internal Rotation Potentials in Biological Molecules, Proceedings of the Vth Jerusalem Symposium 5, 747, (1973).

[179] Leo Radom, William A. Lathan, Warren J. Hehre, and John A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XVII. Internal Rotation in 1‚2-Disubstituted Ethanes, J. Am. Chem. Soc. 95, 693 (1973).

[180] William A. Lathan, Leo Radom, Warren J. Hehre, and John A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XVIII. Conformations and Stabilities of Trisubstituted Methanes, J. Am. Chem. Soc. 95, 699 (1973).

[181] W. A. Lathan, L. A. Curtiss, W. J. Hehre, J. B. Lislc, and J. A. Pople, Molecular Orbital Structures for Small Organic Molecules and Cations, Progress in Physical Organic Chemistry, 10, 175 (1973).

[182] P. C. Haharan and J. A. Pople, The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies, Theoretica Chimica Acta 28, 213 (1973).

[183] William A. Lathan, Leo Radom, P. C. Hanharan, Warren J. Hehre, and John A. Pople, Structures and Stabilities of Three-Membered Rings from ab initio Molecular Orbital Theory, Fortschritte der Chemischen Forschung (Springer-Verlag, New York, 1973), Vol. 40, Topics in Current Chemistry, pp. 1—45.

[184] 0. A. Jeffrey (Pitt) and J. A. Pople, Conformational Energies and Bond Length Variations in the Glycosidic Linkages of Oligosaccharides, presented at The Stockholm Symposium on the Structure of Biological Molecules (July, 1973).

[185] John A. Pople, Theoretical Models for Chemistry, Proceedings of the Summer Research Conference on Theoretical Chemistry, Energy Structure and Reactivity, D. W. Smith, Ed., (John Wiley & Sons New York, 1973).

[186] L. A. Curtiss and J. A. Pople, Molecular Orbital Calculation of Some Vibrational Properties of Ilse Complex between HCN and HF, J. Molec. Spectros. 48, 413 (1973).

[187] J. A. Pople, Structure Determination by Molecular Orbital Theory, Proceedings of Conference XVI of Robert A. Welch Foundation, 16, 11 (1973).

[188] Leo Radom, J. A. Pople, P. v. R. Schleyer, Effects of Substituents 011 the Mechanism of Stereomutation of Allyl Cations, J. Am. Chem. Soc. 95, 8193 (1973).

[189] FORTRAN IV. GAUSSIAN 70: Ab Initio SCF-MO Calculations on Organic Molecules QCPE 236 (QCPE Program, Indiana University Newsletter 43, Nov. 1973).

[190] Leo Radom, Jacques Paviot, J. A. Pople, and Paul von R. Schleyer, Rotational Barriers in Substituted Ethyl Radicals, Chem. Commun 58, 3605 (1974).

[191] L. Radom, P.C. Hariharan, J. A. Pople, and P. v. R. Schleyer, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XIX. Geometries and Energies of C₃H₅ ⁺ Cations. Energy Relationships Among Allyl, Vinyl and Cyclopropyl Cations, J. Am. Chem. Soc. 95, 6531 (1974).

[192] P. C. Hariharan and J. A. Pople, Accuracy of AH, Equilibrium Geometries by Single Determinant Molecular Orbital Theory, Mol. Phys. 27, 209 (1974).

[193] J. A. Pople, Molecular Orbital Theory of the Conformation of Small Organic Molecules, Proceedings of the First International Congress of Quantum Chemistry, R. Daudel and B. Bullman, Eds., (D. Reidel, Dordrecht, 1974), p. 49.

[194] P. C. Hanharan, L. Radom, J. A. Pople, and P. v. R. Schleyer, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XX. C₃H₇ ⁺ Cations with a Polarized Basis Set, J. Am. Chem. Soc. 96‚ 599 (1974).

[195] F. Brogle, E. Heilbronner, Else Koster-Jensen, and A. Schmelzer (Physikalisch-chemisches Institut der Universitat Basel); A. S. Manocha and J. A. Pople, The Photoelectron Spectrum of Butatriene, Chem. Phys. 4, 107 (1974).

[196] J. A. Pople, vant Hoff-Le bel, Molecular Orbital Studies of Conformation, Memorial Issue of Tetrahedron 30, 1065 (1974).

[197] J. 5. Binkley, J. A. Pople, and P. A. Dobosh, The Calculation of Spin-Restricted Single-Determinant Wavefunctions, Molec. Phys. 28, 1423 (1974).

[198] D. Cremer, J. S. Binkley, J. A. Pople, and W. J. Hehre, Molecular Orbital Theory of die Electronic Structure of Organic Compounds. XXI. Rotational Potentials for Geminal Methyi Groups, J. Am. Chem. Soc. 96, 6900 (1974).

[199] G. A. Jeffrey, J. A. Pople, and L. Radom, The Appiication of ab initio Moiecuiar Orbital Theory to Structural Moieties of Carbohydrates. Part II., Carbohyd. Res. 38, 81(1974).

[200] W. J. Hehre, R. T. McIver, Jr., J. A. Pople, and P. v. R. Schleyer, Alkyl Substituent Effects on the Stability of Protonated Benzene, J. Am. Chem. Soc. 96, 7162 (1974).

[201] L. A. Curtiss and J. A. Pople, <I>Ab Initio Calculation of the Vibrational Force Field of the Water Dimer, J. Molec. Spectros. 55, 1 (1975).

[202] 0. Cremer and J. A. Pople, A General Definition of Ring Puckering Coordinates, J. Am. Chem. Soc. 97, 1354 (1975).

[203] J. A. Pople and J. S. Binkley, Correlation Energies for AH_n Molecules and Cations, J. Mol. Phys. 29, 599 (1975).

[204] D. Cremer and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XXIII. Pseudorotation in Saturated Five Membered Ring Compounds, J. Am. Chem. Soc. 97, 1358 (1975).

[205] J. D. Dill and J. A. Pople, Self-Consistent Molecular Orbital Methods. XV. Extended Gaussian-Type Basis Sets for Lithium, Beryllium, and Boron, J. Chem. Phys. 62, 2921 (1975).

[206] J. 5. Binkley and J. A. Pople, Møller-Plesset Theory for Atomic Ground State Energies, J. Quant. Chem. 9, 229 (1975).

[207] J. D. Dill, P. v. R. Schleyer, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XXIV. Geometries and Energies of Small Boron Compounds, Comparisons with Carbocations, J. Am. Chem. Soc. 97, 3402 (1975)
Rolf Seeger and John A. Pople, Electron Density in Møller-Plesset Theory, J. Chem. Phys. 62, 4566 (1975).

[208] J. A. Pople, Some Deficiencies of MINDO/3, J. Am. Chem. Soc. 97, 5306 (1975).

[209] J. A. Pople, Molecular Orbital Studies of the Energies and Structure of Polyatomic Cations, Int. J. Mass Spec. Ion Physics, 19, 89 (1975).

[210] J. D. Dill, P. v. R. Schleyer, and J. A. Pople, Ab Initio Studies of Aminophenyi Cations, Tetrahdran Letters 33, 2857 (1975).

[211] J. S. Binkley, J. A. Pople and W. J. Hehre, Extended Basis Set Studies of Hydrocarbon Molecular Orbital Energies, Chem. Phys. Letters 36, 1 (1975).

[212] W. J. Hehre and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XXVI. Geometries Energies and Polarities of C₄ Hydrocarbons, J. Am. Chem. Soc., 97, 6941 (1975).

[213] J. D. Dill, L. C. Allen, W. C. Topp, and J. A. Pople, A Systematic Study of the Nine Hydrogen-Bonded Dimers Involving NH3, OH2, and HF, J. Am. Chem. Soc. 97, 7220 (1975).

[214] L. Radom, P. C. Hariharan, J. A. Pople, and P. v. R. Schleyer, Molecular Orbital Theory of ehe Electronic Structure of Organic Compounds. XXII. Structure and Stabilities of C₃H₃⁺ and C₃H⁺ Cations, J. Am. Chem. Soc. 98, 10 (1976).

[215] W. J. Hehre, J. A. Pople, and A.J.P. Devaquet, Torsional Potentials of Methyl Rotors Attached to Polar Linkages, J. Am. Chem. Soc. 98, 664 (1976).

[216] J. Dill, P. v. R. Schleyer, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XXVII. Energies and Conformations of XCH₂Y Systems Involving Li, Be and B, J. Am. Chem. Soc. 98, 1663 (1976).

[217] R. Seeger and J. A. Pople, Self-Consistent Molecular Orbital Methods. XVI. Numerically Stable Direct Energy Minimization Procedures for Solution of Hartree-Fock Equations, J. Chem. Phys. 65, 265 (1976).

[218] L. A. Curtiss and J. A. Pople, Ab Initio Calculation of the Force Field of the Hydrogen Fluoride Dimer, J. Molec. Spectrosc. 61, 1 (1976).

[219] J. B. Collins, P. v. R. Schleyer, J. S. Binkley, J. A. Pople, and L. Radom, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XXIX. The Interaction of H2 wiCh Simple Lewis Acids, J. Am. Chem. Soc. 98, 3436 (1976).

[220] Y. Apeloig, P. v. R. Schleyer, J. S. Binkley, and J. A. Pople, Stabilization of Perpendicular Olefins. The Structures and Rotational Barriere of Singlet and Triplet 1‚1-Dilithioethylenes, J. Am. Chem. Soc. 98, 4332 (1976).

[221] W. J. Hehre, J. A. Pople, L. Radom, E. Wasserman, and Z. R. Wasserman, Molecular Orbital Theory of ehe Electronic Structure of Organic Compounds. XXVIII. Geometnes and Energies of Singlet and Tnplet Stetes of the C₃H₂ Hydrocarbons, J. Am. Chem. Soc. 98, 4378 (1976).

[222] P. v. R. Schleyer, J. B. Collins, J. D. Dill, E. D. Jemmis, Y. Apeloig, R. Seeger, and J. A. Pople, Stabilization of Planar Tetrachoordinate Carbon, J. Am. Chem. Soc. 98, 5419 (1976).

[223] J. D. Dill, P. v. R. Schleyer, J. S. Binkley, R. Seeger, J. A. Pople, and E. Haselbach, Molecular Orbital Theory of the Electronic Structure of Organic Conepounds. XXX. Structure and Energy of the Phenyl Cation, J. Am. Chem. Soc. 98, 5428 (1976).

[224] D. Cremer, J. S. Binkley, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XXV. Conformations of Methyl- and Fluoro-Substituted Cyclopentanes and Cyclohexanes, J. Am. Chem. Soc. 98, 6836 (1976).

[225] J. B. Collins, P. v. R. Schleyer, J. S. Binkley, and J. A. Pople, Self-Consistent Molecular Orbital Methods. XVII. Geometries and Binding Energies of Second- Row Molecules. A Comparison of Three Basis Sees, J. Chem. Phys. 64, 5142 (1976).

[226] J. A. Pople, J. S. Binkley, and R. Seeger, Theoretical Models Incorporating Electron Correlation. Int. J. Quantum Chem. 10, 1 (1976).

[227] J. A. Pople, Structural Studies Using Molecular Orbital Theory, Bulletin des Societies Chim. Belg. 85, 347 (1976).

[228] Y. Apeloig, P. v. R. Schleyer, J. S. Binkley, and J. A. Pople, The Cyclic Structure of Monomeric Dilithioacetylene, Tetrahedron Letters 43, 3923 (1976).

[229] R. Seeger and J. A. Pople, Self-Consistent Molecular Orbital Theory, XVIII. Constrains and Stability in Hartree-Fock Theory, J. Chem. Phys. 66, 3045 (1977).

[230] J. A. Pople, A Priori Geometry Predictions, in Electronic Structure Theory, H. F. Schaefer, Ed. (Plenum Press, New York, 1977), p. 1.

[231] J. D. Dill, P. v. R. Schleyer, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Molecules. XXXI. Substituent Stabilization of the Phenyl Cation, J. Am. Chem. Soc., 99, 1 (1977).

[232] Y. Apeloig, P. v. R. Schleyer, and J. A. Pople, Molecular Orbital Theory of die Electronic Structures of Organic Compounds. XXXIII. The Effect of alpha-Electropositive Substituents on die Stabilities of Carbenium Ions. J. Am. Chem. Soc. 99, 1291 (1977).

[233] J. S. Binkley, and J.A. Pople, Self-Consistent Molecular Orbital Methods. XIX. Split Valence Gaussian-type Basis Sets for Beryllium, J. Chem. Phys. 66, 879 (1977).

[234] S. Vishveshwara and J. A. Pople, Molecular Orbital Theory of the Electronic Structures of Organic Compounds. XXXII. Conformations of Glycine and Related Systems, J. Am. Chem. Soc. 99, 2422 (1977).

[235] The Molecular Structure of Ammonia Oxide (NH₃O). An Ab Initio Study. L. Radom, J. S. 4Binkley, and J. A. Pople, Aust. J. Chem. 30, 699 (1977).

[236] J. S. Binkley and J. A. Pople, Relative Stability of 1‚2-Difluoroethylenes, Chem. Phys. Leiters 45, 197 (1977).

[237] J. S. Binkley, R. Seeger, J. A. Pople, J. D. Dill, and P. v. Schleyer, Carbon-Beryllium Binding in CH₂Be, Theor. Chem. Acta 45, 69 (1977).

[238] E. D. Jemmis, D. Poppinger, P. v. R. Schleyer, and J. A. Pople, The Curious Structure of the Lithiocarbon, C₃Li₄, J. Am. Chem. Soc. 99, 5796 (1977).

[239] J. D. Dill, P. v. R. Schleyer, J.5. Binkley, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Molecules. XXXIV. Structures and Energies of Small Compounds Containing Lithium or Beryllium. Ionic, Multicenter and Coordinate Bonding, J. Am. Chem. Soc. 99, 6159 (1977).

[240] P. v. R. Schleyer, J. D. Dill, and J. A. Pople, Geometrical Preferences of the Crotyl Anion, Radical and Cation, Tetrahedron Leiters 33, 2497 (1977).

[241] Y. Apeloig, P. v. R. Schleyer, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Molecules. XXXV. beta-Substituent Effects on the Stabilities of Ethyl and Vinyl Cations. Comparison with Isoelectronic Methyl Boranes. The Relative Importance of Hyperconjugation and Inductive Effects, J. Am. Chem. Soc. 99, 5901 (1977).

[242] D. Poppinger, L. Radom, and J. A. Pople, A Theoretical Study of the CHNO Isomers, J. Am. Chem. Soc. 99, 7806 (1977).

[243] J. A. Pople, R. Seeger, and R. Krishnan, Variational Configuration Interaction Methods and Comparison with Perturbation Theory, Int. J. Quant. Chem. S11, 149 (1977).

[244] Y. Apeloig, P. v. R. Schleyer, and J. A. Pople, Molecular Orbital Theory of the Electronic Structure of Molecules. 36. A Theoretical Study of Several alpha-Substituted Vinyl Cations, J. Org. Chem. 42, 3004 (1977).

[245] R. Seeger, R. Krishnan, J. Pople, and P. v. R. Schleyer, Molecular Orbital Theory of the Electronic Structure of Molecules. XXXVII. States for Internal Rotation in Allene, J. Am. Chem. Soc. 99, 7103 (1977).

[246] J. A. Pople and W. J. Hehre, Computation of Electron Repulsion Integrals Involving Contracted Gaussian Basis Functions. J. Compt. Phys. 27, 161 (1978).

[247] J. Clark, P. v. R. Schleyer, and J. A. Pople, A Proposal for the Mechanism of Inversion of Alkyl Lithiums, Chem. Commun. 137 (1978).

[248] R. Seeger, R. Krishnan, and J. A. Pople, An Iterative Variational Method and Its Application to Configuration Interaction, J. Chem. Phys. 68, 2519 (1978).

[249] J. A. Pople, J. S. Binkley, and 5. Vishveshwara, The Application of Ab lnitio Molecular Orbital Calculations to the Structural Moieties of Carbohydrates. Part III., G. A. Jeffrey, J. Am. Chem. Soc. 100, 373 (1978).

[250] H. Wagner, G. Szeimies, J. Chrandrasekhar, P. v. R.Schleyer, J. A. Pople, and J. S. Binkley, Molecular Orbital Theory of the Electronic Structure of Molecules. XXXVIII. Flexible Olefins Preferring Nonplanar Puckered Structures, J. Am. Chem. Soc. 100, 1210 (1978).

[251] Paul von R. Schleyer, E. D. Jemmis, and J. A. Pople, CH₃O⁺ and CH₂=O⁺H: High Barriers tu Isomerization, Chem. Commun. 5, 190—191 (1978).

[252] M. Yanez, R. Stewart, and J. A. Pople, The Projection of Molecular Charge Density into Spherical Atoms. I. Density Basis Functions for First Row Atoms, Acta Cryst. A34, 641—648 (1978).

[253] T. Clark, E. D. Jemmis, P. v. R. Schleyer, J. S. Binkley, and J. A. Pople, Ab Initio Structures of Allyllithium, J. Organometallic Chem. 150, 1 (1978).

[254] Ab Initio Studies of the Relative Energetics of Glycine and Its Zwitterion, Y.-C. Tse, M. D. Newton, S. Vishveshwara, and J. A. Pople, J. Am. Chem. Soc. 100, 4329 (1978).

[255] Ute Seeger, Rolf Seeger, John A. Pople, and Paul von R. Schleyer, Isomeric Structures of Protonated Carbon Dioxide, Chem. Phys. Leiters 55, 399 (1978).

[256] R. Krishnan and J. A. Pople, An Approximate Fourth Order Perturbation Theory of the Electron Correlation Energy, Int. J. Quant. Chem. 14, 91 (1978).

[257] K. Drogh-Jespersen, P. v. R. Schleyer, J. A. Pople, and D. Cremer, Nonplanar Structures of Cyclobutadiene Dications, J. Am. Chem. Soc. 100, 4301 (1978).

[258] Sid Topiol and J. A. Pople, Effective Core Potential Calculations for Some Hydrocarbons Int. J. Quant. Chem. S12, 322 (1978).

[259] E. D. Jemmis, P. v. R. Schleyer, and J. A. Pople, Structure and Bonding of CH₂Li₂ Dimers, J. Organomet. Chem. 154, 327 (1978).

[260] GAUSSIAN 76, Computer Program submitted to QCPE.

[261] J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Electron Correlation Theories and Their Application to the Study of Simple Reaction Potential Surfaces, Int. J. Quant. Chem. 14, 545 (1978).

[262] D. J. DeFrees, B. A. Levi, S. K. Pollack, W. J. Hehre, J. S. Binkley, and J. A. Pople, The Effect of Electron Correlation on Theoretical Equilibrium Geometries, J. Am. Chem. Soc. 101, 4085 (1979).

[263] K. Kroegh-Jesperson, D. Cremer, D. Poppinger, J. A. Pople, and P. v. R. Schleyer, Molecular Orbital Theory of the Electronic Structure of Molecules. XXXIX. Highly Unusual Structures of Electron Deficient Carbon Compounds. Reversal of van't Hoff Stereochemistry in BBC Ring Systems, J. Am. Chem. Soc. 101, 4843 (1978).

[264] . S. Binkley, J. A. Pople, and W. J. Hehre, Self-Consistent Molecular Orbital Methods. XXI. Small Split-Valence Basis Sets for First-Row Elements, J. Am. Chem. Soc. 102, 939 (1979).

[265] Derivative Studies in Hartree-Fock and Møller-Plesset Theories, J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quant. Chem. 513, 225 (1979).

[266] J. Apeloig, J. B. Collins, D. Cremer, T. Bally, E. Haselbach, J. A. Pople, J. Chandrasekhar, and P. v. R. Schleyer, A Theoretical Study of the Isomeric Cyclopropylidenemethyl and 1-Cyclobutenyl Cations, Unusually Stable Vinyl Cations, J. Org. Chem. 45, 3496 (1980).

[267] L. B. Harding, H. B. Schlegel, R. Krishnan, and J. A. Pople, A Møller-Plesset Study of the H₄CO Potential Energy Surface, J. Phys. Chem. 84, 3394 (1980).

[268] G. A. Jeffrey, J. R. Ruble, R. K. McMullan, D. J. DeFrees, J. S. Binkley, and J. A. Pople, Neutron Diffraction at 23 K and ab initio Molecular Orbital Studies of the Molecular Structure of Acetamide, Acta Cryst., Sec. B B36, 2292 (1980).

[269] R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wavefunctions, J. Chem. Phys. 72, 650 (1980).

[270] J. S. Binkley, R. A. Whiteside, R. Krishnan, R. Seeger, D. J. DeFrees, H. B. Schlegel, S. Topiol, L. R. Kahn, and J. A. Pople, GAUSSIAN 80 Computer Program, distributed April, 1980.

[271] R. Krishnan, M. J. Frisch, and J. A. Pople, Contribution of Triple Substitutions to the Electron Correlation Energy in Fourth Order Perturbation Theory, J. Chem. Phys. 72, 4244 (1980).

[272] J. A. Pople, The Classification of Molecular Symmetry by Framework Groups, J. Am. Chem. Soc. 102, 4615 (1980).

[273] J. A. Pople, New Fields in Molecular Spectroscopy, in Horizons of Quantum Chemistry, Ed. K. Fukui and B. Pullman, Proceedings of the Third International Congress of Quantum Chemistry held at Kyoto, (1980), p. 147.

[274] J. A. Pople, U. Seeger, R. Seeger, und P. v. R. Schleyer, The Structure of Carbon Trioxide, J. Comp. Chem. 1, 199 (1980).

[275] A. Whiteside, J. S. Binkley, R. Krishnan, D. J. DeFrees, H. B. Schlegel, und 1. A. Pople, Carnegie-Mellon Quantum Chemistry Archive, Redistributed April, 1980.

[276] R. A. Whiteside, M. Kroegh-Jesperson, R. Krishnan, G. Wenke, J. A. Pople, und R. v. R. Schleyer, Small Elemental Clusters. I. The Structures of Be₂, Be₃, Be₄ und Be₅,J. Comp. Chem. 1, 307 (1980).

[277] D. J. DeFrees, R. Krishnan, H. B. Schlegel, und J. A. Pople, A Theoretical Study of the Fluorohydroxy Boranes BF_n(OH)_3-n, Inorg. Chim. Acta 47, 19 (1980).

[278] M. J. Frisch, R. Krishnan, und J. A. Pople, A Systematic Study of the Effect of Triple Substitutions to the Electron Correlation Energy of Small Molecules, Chem. Phys. Leiters 75, 66 (1980).

[279] R. Krishnan, H. B. Schlegel, und J. A. Pople, Derivative Studies in Configuration-Interaction Theory, J. Chem. Phys. 72, 4654 (1980).

[280] J. A. Pople, Theoretical Studies of the Structure of Molecular tons, Proceedings, NATO Advanced Study Institute, October 1980, Kos, Greece.

[281] J. A. Pople, Y. A. Sataty and E. A. Halevi, The Number of Independent Internal Coordinates in Symmetrical Molecules, Israel J. Chem. 19, 290 (1980).

[282] R. A. Whiteside, J. S. Binkley, R. Krishnan, D. J. DeFrees, H. B. Schlegel, and J. A. Pople, Carnegie-Mellon Quantum Chemistrv Archive, Carnegie-Mellon University (1981).

[283] R. Krishnan, and J. A. Pople, The Calculation of One-Electron Properties Using Limited Configuration Interaction Techniques, Int. J. Quant. Chem. 20, 1067 (1981).

[284] M. J. Frisch, J. A. Pople, and P. v. R. Schleyer, The Structure of CCH⁺, J. Chem. Phys. 74, 4213 (1981).

[285] R. Krishnan, M. J. Frisch, J. A. Pople. and P. v. R. Schleyer, The Vinylidene-Acetylene Isomerization Barrier, Chem. Phys. Letters 79, 408 (1981).

[286] R. A. Whiteside, R. Krishnan, D. J. DeFrees, J. A. Pople, and P. v. R. Schleyer, Structures of C₄, Chem. Phys. Letters 78, 538 (1981).

[287] L. B. Harding, H. B. Schlegel, R. Krishnan, and J. A. Pople, Theoretical Studies on the Unimolecular Decomposition of Methanol,in Potential Energy Surfaces and Dynamics Calculations, DG. Truhler, Ed. (1981), p. 169.

[288] K. Krogh-Jesperson,D. Cremer, J. D. Dill, J. A. Pople and P. v. R. Schleyer, Aromaticity in Small Rings Containing Boron and Carbon [(CH)₂(BH)_n=1,2]; Comparisons with Isoelectronic Carbocations. The Decisive Roles of Orbital Mixing and Nonbonded 1,3 Interactions in the Structures of Four-Membered Rings, J. Am. Chem. Soc. 103, 2589 (1981).

[289] G. A. Jeffrey, J. R. Ruble, R. K. McMullan, D. J. DeFrees, and J. A. Pople, Neutron Diffraction at 16 K and ab initio Molecular Orbital Studies of Molecular Structure of Formamidoxime, Acta Cryst. B37, 1381 (1981).

[290] G. A. Jeffrey, J. R. Ruble, R. K. McMullan, D. J. DeFrees, and J. A. Pople, Neutron Diffraction at 20 K and ab initio Molecular Orbital Studies of Molecular Structure of Monofluoroacetamide, Acta Cryst. B37, 1885 (1981).

[291] M. S. Gordon and J. A. Pople, The Structure and Stability of a Silicon-Carbon Triple Bond, J. Am. Chem. Soc. 103, 2945 (1981).

R. A. Whiteside, R. Krishnan, M. J. Frisch, J. A. Pople, and P. v. R. Schleyer, [292] Cyclic C₃ Structures, Chem. Phys. Letters 80, 547 (1981).

[293] R. Krishnan, R. A. Whiteside, J. A. Pople, and P. v. R. Schleyer, <I>Molecular Orbital Theory of the Electronic Structure of Organic Molecules. 40. Structures and Energies of C1—C3 Carbocations Including Effects of Electron Correlation, J. Am. Chem. Soc. 103, 5649 (1981).

[294] M. J. Frisch, R. Krishnan, and J. A. Pople, The Lowest Singlet Potential Surface of CH₂O, J. Phys. Chem. 85, 1467 (1981).

[295]M. J. Frisch, R. Krishnan, J. A. Pople, and P. v. R. Schleyer, The Stability of Fluorovinylidene and Difluorovinylidene, Chem. Phys. Letters 81, 421 (1981).

[296] J. A. Pople, H. B. Schlegel, R. Krishnan, D. J. DeFrees, J. S. Binkley, M. J. Frisch, R. A. Whiteside, R. J. Hout, and W. J. Hehre, Molecular Orbital Studies of Vibrational Frequencies, Int. J. Quantum Chem., Quant. Chem. Symp. 15, 269 (1981)

[297] A. J. Kos, E. D. Jemmis, P. v. R. Schleyer,R. Gleiter, E. Frischbach, and J. A. Pople, 1‚2-Dilitioethane. A Molecular Orbital Study, J. Am. Chem. Soc. 103, 4996 (1981).

[298] G. A. Jeffrey, J. R. Ruble, R. K. McMullan, D. J. DeFrees, and J. A. Pople, Neutron Diffraction at 15K and ab initio Molecular Orbital Studies of the Structure of N,N'- Diformyl Hydrazine, Acta Cryst. B38, 1508 (1982).

[299] G. A. Jeffrey, J. R. Ruble, and J. A. Pople, Neutron Diffraction at 9 K and ab initio Molecular Orbital Studies of the Molecular Structure of Glyoxime, Acta Cryst. B38, 1975 (1982).

[300] J. S. Binkley, J. A. Pople, W. Pietro, and W. J. Hehre, Self-Consistent Molecular Orbital Methods. XXII. Small Split-Valence Basis Sets for Second-Row Elements, M. A. Gordon, J. Am. Chem. Soc. 104, 2792 (1982).

[301] J. Chandrasekhar, J. A. Pople, R. Seeger, U. Seeger, and P. Schleyer, The Remarkable Stabilities, Geometries, and Electronic States of Lithium-Substituted Carbeniumions,CLi_3-nH_n⁺ (n = 0—3), and the Corresponding Radicals, J. Am. Chem. Soc. 104, 3651 (1982).

[302] M. J. Frisch, J. E. Del Bene, K. Raghavachari, and J. A. Pople, Basis Set Dependence of Correlation Corrections to Protonation Energies. Chem. Phys. Lett. 83, 240 (1982).

[303] M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, and J. A. Pople, Self-Consistent Molecular Orbital Methods. XXIII. A Polarization Type Basis Set for Second-Row Elements, J. Chem. Phys. 77, 3654 (1982).

[304] E. D. Jemmis, J. Chasdrasekhar, E. U. Wurthwein, P. v. R. Schleyer, J. W. Chinn, F. J. Landro, R. 1. Lagow, B. T. Luke, and J. A. Pople, Lithiated Carbocations. The Generation, Structure, and Stability of CLi₅⁺, J. Am. Chem. Soc. 104, 4275 (1982).

[305] W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. DeFrees, J. A. Pople, and J. S. Binkley, Self-Consistent Molecular Orbital Methods. XXIV. Supplemented Small Split-Valence Basis Sets for Second-Row Elements, J. Am. Chem. Soc. 104, 5039 (1982).

[306] J. E. Del Bene, M. J. Frisch, K. Raghavachari, and J. A. Pople, Molecular Orbital Study of Some Protonated Bases, J. Phys. Chem. 86, 1529 (1982).

[307] K. Raghavachari, M. J. Frisch, J. A. Pople, and P. v. R. Schleyer, The Ground State Singlet Potential Surface for C₂H ₄, Chem. Phys. Letters 85, 145 (1982).

[308] J. A. Pople, Y. Apeloig, und P. v. R. Schleyer, Simple Carbenium lons with Electropositive alpha-Substituents, Chem. Phys. Letters 85, 489 (1982).

[309] J. A. Pople, B. Tidor, und P. v. R. Schleyer, The Structure und Stability of Dications Derived from Methane, Chem. Phys. Lett. 88, 533 (1982).

[310] D. J. DeFrees, K. Raghavachari, H.B. Schlegel, und J. A. Pople, Effect of Electron Correlation on Theoretical Equilibrium Geometries. 2. Comparison of Third Order Perturbation und Configuration Interaction Results with Experiment, J. Am. Chem. Soc. 104, 5576 (1982).

[311] G. A. Jeffrey, J. R. Ruble, R. K. McMullan, D. J. DeFrees, J. S. Binkley, und J. A. Pople, Precision Molecular Geometry Determination: Low Temperature Neutron Diffraction versus ab-initio Molecular Orbital Calculations, Portugaliae Physica submitted for publication.

[312] J. A. Pople, Intermolecular Binding, Lennard-Jones Lecture, Faraday Discussion, Chem. Soc. 73, 7 (1982).

[313] J. A. Pople, Molecular Orbital Theories und the Structural Properties of Molecules, Ber. Bunsges. Phys. Chem. 86, 806 (1982).

[314] . A. Pople und P. v. R. Schleyer, The Nonplanar Structure of the Triplet Methyl Cation, J Chem. Phys. Letters 91, 9 (1982).

[315] J. A. Pople, M. J. Frisch, und J. L. Del Bene, Hydrogen Bonds Between Hydrogen Halides und Unsaturated Hydrocarbons, Chem. Phys. Letters, 91, 185 (1982).

[316] P. v. R.Schleyer, E.-U. Wurthwein, und J. A. Pople, Effectively Hypervalent First-Row Molecules. I. Octet Rule Violations by OLi₃ und OLi₄, J. Am. Chem. Soc. 104, 5839 (1982).

[317] J. S. Binkley, M. J. Frisch, K. Raghavachari, D. DeFrees, H. Bemard Schlegel, R. Whiteside, E. Fluder, R. Seeger, und J. A. Pople, Gaussian 82, Camegie-Mellon University (1983).

[318] J. A. Pople Computational Quantum Chemistry - Introductory Notes, Proceedings of the Fourth International Congress of Quantum Chemistry (1983), p. 179.

[319] M. J. Frisch, J. A. Pople, und J. E. Del Bene, Hydrogen Bonds between First-Row Hydrides und Acetylene, Flygare Memorial Issue of the J. Chem. Phys., 78, 4063 (1983).

[320] J. A. Pople Potential Surfaces for Simple Rearrangements, in Proceedings of the Dubrovnik Theoretical Organic Chemistry Conference, Pure and Applied Chem. 155, 343 (1983).

[321] J. E. Del Bene, M. J. Frisch, K. Raghavachari, und J. A. Pople, A Molecular Orbital Study of Some Lithium Ion Complexes, J. Phys. Chem. 87, 73 (1983).

[322] P. v. R. Schleyer, B. Tidor, E. D. Jemmis, J. Chandrasekhar, E.-U. Wurthwein, A. J. Kos, B. T. Luke, und J. A. Pople, Lithium-Stabilized Methanonium Ions, CLi_5-nH⁺. A Theoreticul Study, J. Am. Chem. Soc. 105, 484 (1983).

[323] K. S. Kim, H. F. Schaefer III, L. Radorn, J. A. Pople, and J. S. Binkley, Vibrational Frequencies of the HCCN Molecule. A Near Degeneracy Between Bent Cyanocarbene and Linear Allene-related Geometries. J. Am. Chem. Soc. 105, 4148 (1983).

[324] L. Famell, J. A. Pople, und L. Radom, Structural P~edictions for Open-Shell Systems: A Comparative Assessment of Ab lnitio Procedures,J. Phys. Chem. 87, 79 (1983).

[325] J. E. Del Bene, J. H. D. Mettee, M. J. Frisch, B. T. Luke, und J. A. Pople, Ab Initio Computation of the Enthalpies of Sorne Gas-Phase Hydration Reactions, J. Phys. Chem. 87, 3279 (1983).

[326] M. J. Frisch, K. Raghavachari, J. A. Pople, W.J. Bouma, and L. Radom,Unusual Low-Energy Isomers for Simple Radical Cations, Chem. Phys. 75, 323 (1983).

[327] E.-U. Wurthwein, K. D. Sen, J. A. Pople, and P. v. R. Schleyer, Lithiated Ammonia, Amide Anions, and Ammonium lons. An ab initio Study of Structures, Bonding, and Energetic Relationships. Inorg. Chem. 22, 496 (1983).

[328] P. v. R. Schteyer, Y. Apeloig, D. Arad, B. T. Luke, and J. A. Pople, The Structure and Energy of SiH₅⁺. Comparisons with CH₅⁺ and BH₅. Chem. Phys. Lett. 95, 477 (1983).

[329] G. A. Olah, J. A. Pople, A. K. Kos, and P. v. R. Schleyer, K. Lammertsma, M. Barzaghi,The Ethylene Dication: A Theoretical Study of the C₂H₄²⁺ Potential Energy Surface, J. Am. Chem. Soc. 105, 5252 (1983).

[330] B. T. Luke, J. A. Pople, and P. v. R. Schleyer, A Theoretical Companson of the Lowest-Lying Singlet and Triplet States of H₂CBe, Chem. Phys. Lett. 97, 265 (1983).

[331] The Structure and Stability of Diprotonated Methane, CH6₂⁺, K. Lammertsma, M. Barzaghi, 6. H. Olah, J. A. Pople, P. v. R. Schleyer, and M. Simonetta, J. Am. Chem. Soc. 105, 5258 (1983).

[332] J. A. Pople, M. J. Frisch, B. J. Luke, and J. S. Binkley, A Møller-Plesset Study of the Energies of AH_n Molecules (A = Li to F), Int. J. Quant. Chem. S17, 307 (1983).

[333] P. v. R. Schleyer, E.-U. Wurthwein, E. Kaufmann, T. Clark, and J. A. Pople, Effectively Hypervalent Molecules 2. Lithium Carbide, CLi₅, CLi₆, and the Related Effectively Hypervalent First-Row Molecules, CLi_5-n,H _n and CLi_6-nH_n, J. Am. Chem. Soc. 105, 5930 (1983).

[334] A Comprehensive Theoretical Study of Isomers and Rearrangement Barriers of Even-Electron Polyatomic Molecules H_mABH_n (AB = C, N, 0 and F), J. A. Pople, K. Raghavachari, M. J. Frisch,J. S. Binkley, and P. v. R. Schleyer, J. Am. Chem. Soc. 105, 6389 (1983).

[335] B. T. Luke, J. A. Pople, P. v. R. Schleyer, and T. Clark, Theoretical Study of the Carbenoid CH₂FLi: Structures and Energies of the Stable Configuration States, Chem. Phys. Lett. 102, 148 (1983).

[336] > M. J. Frisch, J. A. Pople, and J. S. Binkley, Self-Consistent Molecular Orbital Methods 25. Supplementary Functions for Gaussian Basis Sets. J. Chem. Phys. 80, 3265 (1984).

[337] H. B. Schlegel, J. S. Binkley, and J. A. Pople, First and Second Derivatives of two Electron Integrals over Cartesian Gaussians using Rys Polynomials, J. Chem. Phys. 80, 1976 (1984).

[338] L. A. Curtiss, D. L. Drapcho, and J. A. Pople, An ab initio Molecular Orbital Study of the Potential Energy Surface of the N₂H --> N₂ + H System, Chem. Phys. Lett. 103, 437 (1984).

[339] E.-U. Wurthwein, P. v. R. Schleyer, and J. A. Pople, Effectively Hypervalent Molecules 3. Hypermetallation Involving Sodium: ONa₃, ONa₄, HONa₂,ONa₃, J. Am. Chem. Soc. 106, 6973 (1984).

[340] L. A. Curtiss and J. A. Pople, Theoretical Investigation of Li and Be Atom Complexes with H₂0, J. Chem. Phys. 82, 4230 (1985).

[341] J. A. Pople, B. T. Luke, M. J. Frisch, and J. S. Binkley, Theoretical Thermochemistry 1: Heats of Formation of Neutral AH_n Molecules (A = Li to C), J. Phys. Chem. 89, 2198 (1985).

[342] M. N. Paddon-Row and J. A. Pople, A Theoretical Study of the Ethenyl Radical in the Electronic Ground and Excited States, J. Phys. Chem. 89, 2768 (1985).

[343] M. J. Frisch, J. A. Pople, and J. E. Del Bene, Molecular Orbital Study of the Dimers (AH_n)₂Formed from NH₃, OH₂, FH, PH₃, SH₂, and CIH,J. Phys. Chem. 89, 3664 (1985).

[344] J. E. Del Bene, M.J. Frisch, and J.A. Pople, Molecular Orbital Study of Ihe Complexes (AH_n)₂H⁺Formed from NH₃, OH₂, FH, PH₃, SH₂, and CIH, J. Phys. Chem. 89, 3669 (1985).

[345] L. A. Curtiss and J. A. Pople, Theoretical Studies of the Interaction of H₂0 with Small Clusters of Beryllium Atoms, Int. J. Quant. Chem. Symp. 19, 613 (1985).

[346] B. J. Luke, J. A. Pople, and P. v. R. Schleyer, A Theoretical Comparison of the Lowest-Lying Singlet and Triplet States of HCB and HBC,Chem. Phys. Lett. 122, 19 (1985).

[347] M. Paddon-Row, D. J. Fox, J. A. Pople, K. Houk, and D. Prall, Dynamic Jahn-Teller Effects in CH₄⁺. Location of the Transition Structures for Hydrogen Scrambling and Inversion, J. Am. Chem. Soc. 107, 7696 (1985).

[348] J. A. Pople, MBPT Evaluation of Energy Derivatives using Fock-Operator Methods, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, P. Jorgensen and J. Simons, Eds., NATO ASI Ser. C 166, 109—14 (1986).

[349] B. T. Luke, J. A. Pople, M. B. Krogh-Jespersen, Y. Apeloig, J. Chandresekhar, and P. v. R. Schleyer, A Theoretical Survey of Singly Bonded Silicon Compounds. Comparison of the Structures and Bond Energies of Silyl and Methyl Dcrivatives, J. Am. Chem. Soc. 108, 260 (1986).

[350] B. T. Luke, J. A. Pople, M. B. Krogh-Jespersen, Y. Apeloig, M. Karni, J. Chandresekhar, and P. v. R. Schleyer, A Theoretical Survey of Unsaturated or Multiply Bonded and Divalent Silicon Compounds. Comparison with Carbon Analogues, J. Am. Chem. Soc. 108, 270 (1986).

[351] W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople Ab Initio Molecular Orbital Theory, (John Wiley & Sons, New York, 1986).

[352] P. v. R. Schleyer, E. Kaufmann, A. J. Kos, T. Clark, and J. A. Pople, 1‚2-Dilithioethene Isomers and the Mechanism of the Reversible Transformations: An Ab Initio Study, Angew. Chem. 98, 164 (1986).

[353] J. Berkowitz, L. A. Curtiss, 5. 1. Gibson, J. P. Greene, G. L. Hillhouse, and J. A. Pople, Photoionization Mass Spectrometric Study and Ab Initio Calculations of Ionization and Bonding in P-H Compounds; Heats of Formation, Bond Energies, and the ³B₁ — ³A₁ Separation in PH₂⁺, J. Chem. Phys. 84, 357 (1986).

[354] K. Lammertsma, J. A. Pople, and P. v. R. Schleyer, Structures and Energies of C₄H₂²⁺¹ J. Am. Chem. Soc. 108, 7 (1986).

[355] G. A. Olah, G. K. S. Prakash, M. Barzaghi, K. Lammertsma P. v. R. Schleyer, and J. A. Pople, Protonated Hydronium Dication, H₄O ²⁺. Hydrogen-Deuterium Exchange of D₂H¹⁷O⁺ in HF:SbF₅ and DH₂ and Theoretical Calculations, J. Am. Chem. Soc. 108, 1032 (1986).

[356] M. S. Gordon, T. N. Truong, and J. A. Pople, Thermal Decomposition Pathways of Ethane, Chem Phys. Lett. 130, 245 (1986).

[357] P. v. R. Schleyer, and J. A. Pople, The Reaction of Lithium with Hydrogen. A Model Ab Initio Study, Chem. Phys. Lett. 129, 475 (1986).

[358] J. A. Pople, and P. v. R. Schleyer, Singlet-Triplet Separation in Borylene. Comparison with the Methylidyne Cation. Methylene and the Amino Cation, Chem. Phys. Lett. 129, 279 (1986).

[359] K. Raghavachari, R. A. Whiteside, and J. A. Pople, Structures of Small Carbon Clusters: Cyclic Ground State of C₆, J. Chem. Phys. 85, 6623 (1986).

[360] J. A. Pople, A Theoretical Search for the Methylenefluoronim Ylide, Chem. Phys. Lett. 132, 144 (1986).

[361] S. D. Kahn, W. J. Hehre, and J. A. Pople, Hartree-Fock Descriptions of 1‚3-Dipolar Intermediates. Zwitterions, 1‚3-Diradicals or Hypervalent Species? J. Am. Chem. Soc. 109, 1871 (1987).

[362] J. A. Pople, and L. A. Curtiss, Theoretical Thermochemistry 2. Ionization Energies and Proton Affinities of AH, Species (A = C t0 F and Si to Cl); Heats of Formation of their Cations, J. Phys. Chem. 91, 155 (1987).

[363] D. J. DeFrees, K. Raghavachari, H. B. Schlegel, J. A. Pople, and P. v. R. Schleyer, Binary Association Complexes of LiH, BeH₂, and BeH₃. Relative tsomer Stabilities and Barrier Heights for their Interconversion; Energy Barriers in the Dimerization Reactions, J. Phys. Chem. 91, 1857 (1987).

[364] J. A. Pople and L. A. Curtiss, Theoretical Thermochemistry 3. A Modified Procedure for Ionization Energien of AH_n Species, J. Phys. Chem. 91, 3637 (1987). [365] J. A. Pople, The Structure of the Vinyl Cation, Chem. Phys. Lett. 137, 10 (1987).

[366] P. v. R. Schleyer, B. J. Luke, and J. A. Pople, On the Existence of Methylborylene. An ab Initio Investigation of the CBH₃ Potential Energy Surface, Org. Metall., accepted.

[367] J. A. Pople, P. v. R. Schieyer, and G. W. Spitznagel, Accurate (Pm 0.1 eV) Theoretical Estimates of the Eiectron Affinities of AW Molecules by Isogyric Comparisons, Chem. Phys. Lett. 145, 359 (1988).

[368] G. A. Jeffrey, J. R. Ruble, R. K. McMullan, and J. A. Pople, The Crystal Structure of Deuterated Benzene, Proc. Roy. Soc. 414, 47 (1987).

[369] R. H. Nobes, J. A. Pople, L. Radom, N. C. Handy, and P. J. Knowles, Slow Convergence of the Møller-Plesset Perturbation Series: The Dissociation Energy of Hydrogen Cyanide and the Electron Affinity of the Cyano Radical, Chem. Phys. Lett. 138, 481 (1987).

[370] J. A. Pople, M. Head-Gordon, and K. Raghavachari, Quadratic Configuration Interaction, A General Technique for Deterinining Electron Correlation Energies, J. Chem. Phys., 87, 5968 (1987).

[371] L. A. Curtiss and 1. A. Pople, Theoretical Thermochemistry 4. Ionization Energies and Proton Affinitiea of AH_n Species (A = Li to B and Na to Al): Geometries and Enthalpies of Formation of Their Cations, J. Phys. Chem. 92, 894 (1988).

[372] M. Head-Gordon and 1. A. Pople, Optimization of Wavefunction and Geometry in the Finite Basis Hartree-Fock Method, J. Phys. Chem. 92, 3063 (1988).

[373] L. A. Curtiss and J. A. Pople, Comparison of Correlation Effects on the Inversion Barriers in CF₃and NF₃ ⁺ from Perturbation Theory and Configuration Interaction, Chem. Phys. Lett., submitted.

[374] L. A. Curtiss and J. A. Pople, Theoretical Enthalpies of Formation of SiH, and SiH_n⁺ (n l-4)*, Chem. Phys. Lett. 144, 38 (1988).

[375] L. A. Curtiss and J. A. Pople, Theoretical Study of Structures and Energies of Acetylene, Ethylene, and Vinyl Radical and Cation, J. Chem. Phys. 88, 7405 (1988).

[376] J. A. Pople, M. Head-Gordon, and K. Raghavachari, Corrections to Correlation Energies Beyond Fourth Order Moller-Plesset (MP4) Theory. Contributions of Single, Double and Triple Substitutions, Int. J. Quant. Chem. 22, 377 (1988).

[377] L. A. Curtiss and J. A. Pople, A Theoretical Study of the Energies of BH, Compounds, J. Chem. Phys. 89, 614 (1988).

[378]L. A. Curtiss and J. A. Pople, Theoretical Study of B₂H₅⁺, B₂H₆⁺, and B₂H₆, J. Chem. Phys. 89, 4875, (1988).

[379] M. Head-Gordon and J. A. Pople, A Method for Two Electron Gaussian Integral and Integral Derivative Evaluation Using Recurrence Relations, J. Chem. Phys. 89, 5777 (1988).

[380] J. A. Pople, and M. Head-Gordon, Gaussian Theory: A General Procedure for Prediction of Molecular Energies, J. Chem. Phys. 90, 5622 (1989).

[381] L. A. Curtiss and J. A. Pople, Basis Set Additivity in Calculation of lonization Potentials of AH_n Compounds, J. Chem. Phys. 90, 603 (1989).

[382] J. A. Pople, M. Head-Gordon, and K. Raghavachari, Quadratic Configuration Interaction: Reply to a Comment by Paldus, Cizek and Jeziorski, J. Chem. Phys. submitted.

[383] J. A. Pople and M. Head-Gordon, MP2 Energy Evaluation of Direct Methods, Chem. Phys. Letter 153, 503 (1988).

[384] L. A. Curtis and J. A. Pople, A Theoretical Study of the Dissociation Energy of BH Using Quadratic Configuration lnteraction, J. Chem. Phys. 90, 2522 (1989). [385] J. A. Pople and L. A. Curtiss, A Theoretical Study of the Energy of Hypofluorous Acid, HOF, J. Chem. Phys., 90, 2833 (1989).

[386] L. A. Curtiss and J. A. Pople, Theoretical Study of B₂H₄⁺ and B₂H₄, J. Chem. Phys. 90, 4314 (1989).

[387] K. Raghavachari, J. A. Pople, and M. Head-Gordon Quadratic Configuration Interaetion Method: Recent Applications and Comparisons with other Correlation Techniques, (Riedel, Dordrecht, submitted).

[388] J. A. Pople, and M. Head-Gordon, K. Raghavachari,Quadratic Configuration Interaction: Perturbation Expansion and Comparison with Other Correlation Treatments, J. Chem. Phys. submitted.

[389] P. M. W. Gill, J. A. Pople, L. Radom, and R. H. Nobes, Why does Unrestricted Møller-Plesset Perturbation Theory Converge so Slowly for Spin-Contaminated Wave Functions? J. Chem. Phys. 89, 7307 (1988).

[390] A. Pople, and E. Replogle, Highly Correlated Systems. Structure, Binding Energy and Harmonic Vibrational Frequencies of Ozone, Chem. Phys. Lett. K. Raghavachari, G. W. Trucks, J. submitted.

[391] A. Pople, P. v. R. Schleyer, S.S. Kaneti, G. Spitznagel, Accurate Theoretical Estimates of the Electron Affinities of First-row and Second-row Hybrides (AHn) Molecules by Isogync Comparison. Proton Affinities of the Hybride (AHn-) Anions Chem. Phys. Lett., 145, 359 (1988).

Received May 17, 1989

Accepted for publication July 13, 1989

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