Analytic evaluation and basis set dependence of intensities of infrared spectra

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

1984 • 7,939 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Constants of diatomic molecules

1979 • 5,108 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

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

1969 • 4,043 citations

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

1980 • 3,758 citations

Accuracy of AH_nequilibrium geometries by single determinant molecular orbital theory

1974 • 2,129 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Tables of experimental dipole moments

1963 • 1,571 citations

Self-Consistent Orbitals for Radicals

1954 • 1,548 citations

Some Recent Advances in Density Matrix Theory

1960 • 1,428 citations

INFRARED AND RAMAN SPECTRA

1972 • 1,179 citations

The Van Der Waals Forces in Gases

1931 • 1,098 citations

Perturbation Theory for the Fock-Dirac Density Matrix

1962 • 780 citations

Molecular Quantum Electrodynamics

1984 • 730 citations

Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules

1982 • 638 citations

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

1976 • 635 citations

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

1968 • 626 citations

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

1963 • 502 citations

Derivative studies in configuration–interaction theory

1980 • 262 citations

Derivative Hartree—Fock theory to all orders

1984 • 260 citations

Self-consistent perturbation theory

1977 • 226 citations

Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions

1982 • 180 citations

On the Structure of CH2 in its Triplet Ground State

1971 • 172 citations

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

1977 • 168 citations

Analytic second derivatives in restricted Hartree–Fock theory. A method for high-spin open-shell molecular wave functions

1982 • 164 citations

Polarized basis sets for accurate predictions of molecular electric properties. Electric moments of the LiH molecule

1985 • 146 citations

Band contour analysis of the ν1 and ν5 fundamentals of formaldehyde

1971 • 142 citations

Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations

1983 • 141 citations

Calculation of one‐electron properties using limited configuration interaction techniques

1981 • 140 citations

Infrared band intensities of formaldehyde and formaldehyde-d2

1982 • 140 citations

The Measurement of Bond Moments and Derivatives in HCN and DCN from Infrared Intensities

1952 • 134 citations

Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory

1982 • 131 citations

Variable bases in SCF MO calculations

1970 • 128 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

Toward the laboratory identification of cyclopropenylidene

1985 • 116 citations

Rotational constants and geometrical structure of the 1A2 and 3A2 states of H2CO and D2CO

1969 • 109 citations

Theoretical study of molecular dipole moment functions. I. The X 1Σ+ state of CO

1977 • 101 citations

Dipole moment and hyperfine properties of the ground state and the C–H excited vibrational state of HCN

1984 • 98 citations

SCF theory for multiple perturbations

1977 • 94 citations

Analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces. A method for open-shell molecular wave functions

1981 • 92 citations

An a b i n i t i o investigation of the structure, vibrational frequencies, and intensities of HO2 and HOCl

1979 • 79 citations

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

1972 • 77 citations

Electric polarizability of atoms and molecules

1957 • 74 citations

Dipole moment derivatives of H2O and H2S

1984 • 69 citations

Total Absorptance of Carbon Monoxide and Methane in the Infrared

1962 • 69 citations

Molecular electric polarizabilities

1977 • 68 citations

Shapes and widths of ammonia lines collision-broadened by hydrogen

1972 • 67 citations

The calculation of the van der Waal forces for hydrogen and helium at large inter-atomic distances

1931 • 56 citations

Finite-field many-body perturbation theory IV. Basis set optimization in MBPT calculations of molecular properties. Molecular quadrupole moments

1983 • 56 citations

Broadening of Infrared Absorption Lines at Reduced Temperatures: Carbon Dioxide†

1972 • 52 citations

Strengths and air-broadened widths of H2O lines in the 2950–3400 cm-1 region

1973 • 51 citations

On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method: Application to the formaldehyde molecule

1984 • 46 citations

Specificity and molecular mechanism of abortificient action of prostaglandins

1981 • 45 citations

Total Absorptance of Ammonia in the Infrared*

1966 • 42 citations

Molecular electric polarizabilities

1978 • 39 citations

Theoretical dipole moment derivatives and force constants for HCN

1978 • 38 citations

The calculation of the electric dipole moment of CO

2009 • 37 citations

The absolute intensities of the infra-red fundamentals of methane

1960 • 36 citations

Measurement of multiplet intensities and noble gas-broadened line widths in the V3-fundamental of methane

1974 • 35 citations

The Infrared Dispersion of Acetylene and the Dipole Moment of the C–H Bond

1951 • 33 citations

Intensities of vibration bands. IV. Carbonyl sulphide and acetylene

1951 • 30 citations

Further high resolution studies of the system of formaldehyde

1978 • 28 citations

Broadening of Infrared Absorption Lines at Reduced Temperatures, II Carbon Monoxide in an Atmosphere of Carbon Dioxide†

1972 • 25 citations

Rotationsschwingungen im photographischen Ultrarot von Molek�len, die das Wasserstoffisotop der Masse 2 enthalten

1936 • 23 citations

Integrated Intensity Measurements on the Fundamental and First Overtone Band Systems of CO Between 2500° and 5000°K

1965 • 19 citations

Foreign-Gas-Broadening Effects in the 15 μm CO₂ Bands

1972 • 17 citations

Increase of integrated intensities of H2O infrared bands produced by hydrogen bonding

1971 • 15 citations

A new form of electric-field-dependent basis functions for the calculation of electric polarizabilities and dipole moments

1984 • 14 citations

New determination of the strength of the v3 band of water vapor from dispersion measurements

1966 • 13 citations

Measurement of Bond Moments in C2H2 and C2D2 from Infrared Intensities

1955 • 12 citations

Integrated Absorptances of Spectral Line Groups in the 2.7-μ Bands of Hot Water Vapor, Including Effects of Centrifugal Distortion

1965 • 8 citations

Integrated Intensity of the 63-μ Band of Water Vapor

1966 • 6 citations

Vibrational frequencies of the ã (1A2) and ã(3a2) nπ11See ref. [9] for a review of the electronic spectra and states of formaldehyde. states of formaldehyde. scaled ab initio force fields - A new application

1980 • 6 citations