Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and a b i n i t i o quantum chemical information

The influence of polarization functions on molecular orbital hydrogenation energies

1973 • 14,592 citations

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

1972 • 14,428 citations

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 citations

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

1979 • 2,075 citations

Vibrational Spectra of Benzene Derivatives

1969 • 1,586 citations

Infrared spectroscopy and molecular structure

1964 • 510 citations

An efficient ab initio gradient program

1979 • 449 citations

Rotational analysis of the 2600a absorption system of benzene

1966 • 403 citations

Application of self-consistent-fieldab initiocalculations to organic molecules

1976 • 276 citations

The force field, vibration frequencies, normal co-ordinates, infra-red and Raman intensities for benzene

1955 • 231 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1970 • 205 citations

The Vibrational Spectra of Molecules and Complex Ions in Crystals. II. Benzene

1949 • 203 citations

A valence force field for alkyl benzenes Toluene, p-xylene, m-xylene mesitylene, and some of their deuterated analogues

1971 • 197 citations

HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: VI. ROTATIONAL SPECTRUM OF SYMMETRIC BENZENE-d₃

1956 • 190 citations

A simplified valence force field of aromatic hydrocarbons—I Normal co-ordinate calculations for C6D6, C6D6, C10H8, C10D8, C14H10 and C14D10

1966 • 180 citations

A comparison of Urey Bradley and valence force-fields for chlorinated benzenes

1964 • 170 citations

Ab initio configuration interaction studies of the π-electron states of benzene

1974 • 163 citations

A b i n i t i o computation of force constants. The second and third period hydrides

1975 • 160 citations

Jahn-Teller effect in the vibrational structure of the photoelectron spectrum of benzene

1970 • 145 citations

Normal Vibrations and Intermolecular Forces of Crystalline Benzene and Naphthalene

1966 • 142 citations

The application of the Urey-Bradley force field to the in-plane vibrations of benzene

1961 • 140 citations

The electronic structure of molecules by a many-body approach. I. Ionization potentials and one-electron properties of benzene

1976 • 134 citations

Ab initiocalculation of force constants and equilibrium geometries

1971 • 125 citations

Normal coordinates for the planar vibrations of benzene

1968 • 125 citations

Near Hartree—Fock Calculations of the Force Constants and Dipole Moment Derivatives in Methane

1972 • 123 citations

Ab initio calculation of the force field of ethylene

1971 • 123 citations

Photoelectron spectra of benzene and some fluorobenzenes

1972 • 120 citations

A model for stretch-bend interactions in molecular force fields

1963 • 120 citations

Comparison of theab initioforce constants of ethane, ethylene and acetylene

1974 • 119 citations

Electron–vibration interactions in benzene and deuterobenzene

1976 • 116 citations

A transferable force-field for out-of-plane vibrations of chlorinated benzenes

1967 • 111 citations

On the vibrational structure in photoelectron spectra by the method of Green's functions

1974 • 103 citations

A b i n i t i o computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiol

1977 • 101 citations

The Planar Vibrations of Benzene

1949 • 98 citations

Prediction of vibrational spectra by the CNDO/2 force method

1976 • 92 citations

Hartree-Fock calculation of the harmonic force constants and equilibrium geometry of formaldehyde

1974 • 91 citations

The Non-Planar Vibrations of Benzene

1946 • 90 citations

Application of self-consistent-field ab initio calculations to organic molecules

1976 • 89 citations

Intensities in the infra-red spectrum of benzene

1956 • 84 citations

Accurate force constants from heavy isotopic substitution—I. 12CF4 and 13CF4

1966 • 83 citations

The application of the Urey-Bradley force field to the in-plane vibrations of benzene

1960 • 77 citations

Force Constants and Dipole Moment Derivatives of Ammonia from Hartree-Fock Calculations

1972 • 77 citations

Application of self-consistent-field ab initio calculations to organic molecules

1977 • 72 citations

Application of self-consistent-field ab initio calculations to organic molecules

1977 • 69 citations

Properties of the benzene molecule near the Hartree-Fock limit

1973 • 67 citations

Unrestricted Hartree—Fock calculation of force constants and vibrational frequencies of the HCO radical

1974 • 66 citations

The electronic structure of benzene

1967 • 62 citations

Prediction of vtbrational spectra by the CNDO/2 force method

1976 • 59 citations

Prediction of vibrational spectra by the CNDO/2 force method

1977 • 59 citations

A normal vibrational analysis of benzene

1977 • 57 citations

A study on the GVFF of CHF3, CH2F2, and CH3F

1978 • 51 citations

Application of self-consistent-field ab initio calculations to organic molecules

1977 • 50 citations

Force constants and equilibrium geometries in H2O2 and other small molecules containing an OH group

1976 • 48 citations

The instabilities of the Hartree-Fock solutions and the lattice instabilities for conjugated hydrocarbons: The bond-order and bond-length alternations

1976 • 44 citations

On isotopic substitution and the choice between alternative sets of force constants; with special reference to the cases of ethylene, ketene, diazomethane and formaldehyde

1971 • 43 citations

Liquid phase vibrational spectra of 13C-isotopes of benzene

1977 • 43 citations

Comparison of ab initio, CNDO/2 and experimental dipole moment derivatives for C2 hydrocarbons and formaldehyde

1975 • 42 citations

Normal coordinate calculations of benzenoid hydrocarbons

1978 • 41 citations

Out-of-Plane Force Constants of Benzene

1956 • 38 citations

Bond torsion in the vibrations of the benzene molecule

1945 • 37 citations

Force constants, vibrational assignment and geometry of methyl amine from hartree—fock calculations

1975 • 35 citations

Ab initiocalculation of force constants for the linear molecules HCN, FCN, (CN)₂and the ion N₂F⁺

1975 • 35 citations

CNDO Calculation of Dipole Moment Derivatives and Infrared Intensities of C6H6 and C6F6

1972 • 34 citations

Torsional force constants and the benzene out-of-plane force field

1971 • 33 citations

Ab initio study of the force constants of inorganic molecules ONF and NF3

1974 • 27 citations

Force constants, vibrational assignment and equilibrium geometry for isocyanic acid

1976 • 22 citations

Infrared absorption intensities in C6D6 (g)

1962 • 18 citations

Ab initiostretching force constants for HCCH, FCCH and C1CCH

1978 • 16 citations

An ab initio Calculation of the Force Constants, Vibrational Frequencies, and Equilibrium Geometry of HCP

1975 • 12 citations

Anab initioSCF calculation of the general quartic force field for HNO

1976 • 10 citations

Champ de force et modes normaux des vibrations planes du benzène et de ses dérivés deutériés - discussion

1975 • 8 citations

Studies in vibrational absorption intensities

1969 • 8 citations

The in-plane force field of nitryl fluoride

1976 • 6 citations

Semi-empirical studies of molecular vibrations:

1976 • 4 citations