Molecular properties of N2 and CO2 as functions of nuclear geometry: Polarizabilities, quadrupole moments, and dipole moments

The Nature of the Chemical Bond

1939 • 13,296 citations

Molecular Theory of Gases and Liquids

1955 • 11,554 citations

Spectra of diatomic molecules

1950 • 5,975 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Infrared and Raman Spectra of Polyatomic Molecules.

1946 • 3,247 citations

Methods of Electronic Structure Theory

1977 • 2,725 citations

Quantum Theory of Molecules and Solids

1951 • 1,912 citations

Electronic Spectra of Polyatomic Molecules

1941 • 1,350 citations

Mathematical Methods for Digital Computers

1961 • 962 citations

Atomic polarizabilities and shielding factors

1962 • 866 citations

Molecular multipole moments

1966 • 803 citations

Perturbation Theory for the Fock-Dirac Density Matrix

1962 • 780 citations

MTP international review of science

1973 • 761 citations

The polarization of laser light scattered by gases

1966 • 741 citations

Electric Dipole Polarizability of Atoms by the Hartree—Fock Method. I. Theory for Closed-Shell Systems

1965 • 740 citations

PNO-CI and PNO-CEPA studies of electron correlation effects

1976 • 635 citations

Molecular quadrupole moments

1959 • 558 citations

Theory of intermolecular forces

1969 • 556 citations

Atomic and Molecular Polarizabilities-A Review of Recent Advances

1978 • 544 citations

General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation

1973 • 506 citations

Polarizability of the Hydrogen Molecule

1967 • 504 citations

Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule

1963 • 502 citations

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

1966 • 459 citations

Optical Third Harmonic Generation in Gases by a Focused Laser Beam

1969 • 446 citations

Handbuch der Radiologie

1915 • 445 citations

Self-Consistent Perturbation Theory. I. Finite Perturbation Methods

1968 • 442 citations

Quadrupole moments of some simple molecules

1968 • 426 citations

Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2

1972 • 376 citations

Approximations to Hartree—Fock Perturbation Theory

1966 • 357 citations

Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

1971 • 356 citations

Measurement of the dispersion in polarizability anisotropies

1975 • 345 citations

Directed Valence in Polyatomic Molecules

1931 • 323 citations

Dispersion energy constantsC₆(A, B), dipole oscillator strength sums and refractivities for Li, N, O, H₂, N₂, O₂, NH₃, H₂O, NO and N₂O

1977 • 314 citations

Dielectric Constants of Imperfect Gases. III. Atomic Gases, Hydrogen, and Nitrogen

1967 • 266 citations

Molecular hyperpolarisabilities

1967 • 246 citations

Theoretical Studies of the Kerr Effect I: Deviations from a Linear Polarization Law

1955 • 236 citations

Theory of Separated Electron Pairs

1958 • 232 citations

Hybrid theory and calculation of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>e</mml:mi></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>scattering

1976 • 231 citations

Molecular electric polarizabilities. Electronic-field-variant (EFV) gaussian basis set for polarizability calculations

1977 • 168 citations

Theorem on Separability of Electron Pairs

1960 • 157 citations

Padé Summation of the Cauchy Dispersion Equation*

1969 • 140 citations

Perturbed Hartree—Fock Calculations. III. Polarizability and Magnetic Properties of the HF Molecule

1964 • 131 citations

Absolute Determination of Refractive Indices of Gases at 47.7 Gigahertz

1965 • 131 citations

Perturbed Hartree—Fock Calculations. II. Further Results for Diatomic Lithium Hydride

1964 • 130 citations

Finite-field method calculations. IV. Higher-order moments, dipole moment gradients, polarisability gradients and field-induced shifts in molecular properties: Application to N2, CO, CN−, HCN and HNC

1978 • 128 citations

Higher Polarizabilities of Linear Molecules

1967 • 122 citations

Electric Polarizability of Some Diatomic Molecules

1963 • 121 citations

The electrostatic calculation of molecular energies - II. Approximate wave functions and the electrostatic method

1954 • 115 citations

Hydrogen-Atom Polarizability as a Hartree–Fock Perturbation Expansion: A Geometric Approximation to Atomic Polarizabilities

1968 • 115 citations

DETERMINATION OF RATES OF CHANGE OF POLARIZABILITY FROM RAMAN AND RAYLEIGH INTENSITIES

1953 • 112 citations

Hellmann-Feynman Theorem and Correlation Energies

1962 • 110 citations

The partial-wave self-consistent-field method for diatomic molecules: Computational formalism and results for small molecules

1975 • 104 citations

On the Polarizability of the Hydrogen Molecule

1952 • 99 citations

The Experimental Determination of the Intensities of Infra-Red Absorption Bands. III. Carbon Dioxide, Methane, and Ethane

1947 • 94 citations

Finite-perturbation SCF valence-shell calculations of molecular polarizability and hyperpolarizability components

1970 • 88 citations

Hyperpolarizabilities of Some Polar Diatomic Molecules

1967 • 86 citations

Moment Theory Bounds for the Second-Order Optical Properties of Atoms and Molecules

1972 • 78 citations

Vibrational and Rotational Excitation of Molecular Hydrogen by Electron Impact

1970 • 77 citations

Polarizabilities and Hyperpolarizabilities of Small Polyatomic Molecules in the Uncoupled Hartree–Fock Approximation

1971 • 74 citations

Calculation of static electric polarizabilities of closed shell organic π-electron systems using a variation method

1967 • 71 citations

Quadrupole moment of CO, N2, and NO+

1974 • 69 citations

Molecular electric polarizabilities

1977 • 68 citations

Finite-field method calculations of molecular polarisabilities. II. Theoretical analysis of the correlation corrections with application to some pseudo-two-electron systems

1977 • 66 citations

Gaussian basis sets for polarizability calculations

1978 • 64 citations

Finite-field method calculations of molecular polarisabilities. I. Theoretical basis and limitations of SCF and Galerkin treatments

1977 • 64 citations

Generalized valence bond calculations on the ground state (X 1Σ+g) of nitrogen

1976 • 63 citations

Perturbed Hartree—Fock Calculations. IV. Second-Order Properties of the Fluorine Molecule

1964 • 59 citations

van der Waals interactions of carbon dioxide

1974 • 59 citations

Electric polarizability of polyatomic molecules

1967 • 58 citations

Finite-field method calculations. III. Dipole moment gradients, polarisability gradients and field-induced shifts in bond lengths, vibrational levels,

1977 • 57 citations

Calcul th�orique des polarisabilit�s �lectroniques mol�culaires. Comparaison des diff�rentes m�thodes

1974 • 56 citations

Electron scattering by nitrogen molecules: Theory and application to elastic scattering and rotational excitation at 30–75 eV

1976 • 53 citations

Ground states of linear molecules: Dissociation energies and dipole moments in the hartree-fock approximation

2009 • 53 citations

The Polarizability and Related Properties of Molecular Hydrogen and the Diatomic Hydrogen Ion

1935 • 53 citations

Weak Interactions in Molecular Quantum Mechanics

1960 • 52 citations

The calculation of ground and excited state molecular polarizabilities: A simple perturbation treatment

1977 • 52 citations

Fully Coupled Hartree-Fock Calculations of the Refractive Index, Dynamic Polarizability, and Verdet Coefficients of Helium, Beryllium, and Neon

1968 • 52 citations

Numerical coupled hartree-fock parallel polarizabilities for FH and CO

1977 • 44 citations

Ab initio static polarisabilities of N₂and linear symmetric CO₂in the Hartree-Fock approximation: variation with internuclear separation

1977 • 43 citations

Molecular electric polarizabilities

1978 • 42 citations

Molecular dipole polarizabilities based on MINDO/1 and MINDO/2 wavefunctions

1973 • 42 citations

Quantum mechanical and crossed beam study of vibrational excitation of N2 by electron impact at 30–75 eV

1977 • 41 citations

Calculations of Hartree-Fock polarizabilities for some simple atoms and molecules, and their practicality

1973 • 35 citations

Polarizability and internuclear distance in the hydrogen molecule and molecule-ion

1950 • 35 citations

Calculations of electric dipole polarizabilities of polyatomic molecules

1976 • 28 citations

Calculation of polarizabilities by the CNDO method

1977 • 28 citations

The polarisability of LiCl as a function of bond distance

1977 • 28 citations

Errors in the calculations of first-order and second-order energy perturbations

1976 • 24 citations

Internuclear dependence of the polarizability of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1978 • 24 citations

Bond dependence of dipole polarisabilities in HF and HCl molecules

1978 • 22 citations

Parallel polarizabilities of diatomic molecules via the partial-wave SCF procedure

1975 • 19 citations

Electric dipole polarizability of the hydrogen molecule by many-body perturbation theory

1977 • 18 citations

The Pople-Schofield approximation in the calculation of polarizabilities and polarization potentials

1971 • 17 citations

Electric Polarizability of Molecular Hydrogen as Calculated by Use of the Nonsymmetrical Wavefunction

1970 • 16 citations

Finite electric field valence shell calculations of polarizability gradients and raman depolarization ratios for diatomic molecules

1972 • 15 citations

One-electron wavefunctions, dipole polarizabilities

1978 • 13 citations

Calculation of molecular electric polarizabilities and dipole moments. I. General theory and application to the hydrogen molecule

1975 • 7 citations

Raman spectrometry

1970 • 6 citations