Infrared intensities of polyatomic molecules calculated from SCEP dipole-moment functions and anharmonic vibrational wavefunctions. I. Stretching vibrations of the linear molecules HCN, HCP and C2N2

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 • 988 citations

PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides

1975 • 529 citations

Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions

1976 • 352 citations

H3 +: A b i n i t i o calculation of the vibration spectrum

1976 • 215 citations

Rotational constants for HCN and DCN

1971 • 206 citations

PNO-CI and CEPA studies of electron correlation effects

1974 • 188 citations

The anharmonic force field and equilibrium structure of HCN and HCP

1973 • 180 citations

Legitimate calculation of first-order molecular properties in the case of limited CI functions. Dipole moments

1981 • 153 citations

Rotation-Vibration Spectra of Diatomic and Simple Polyatomic Molecules with Long Absorbing Paths. IX. The Spectra of the HCN and DCN Molecules from 2.5μ to 0.5μ

1953 • 143 citations

Theoretical dipole moment functions of the HF, HCl, and HBr molecules

1980 • 142 citations

Calculation of one‐electron properties using limited configuration interaction techniques

1981 • 140 citations

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

1952 • 134 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

Finite field method calculations. VI. Raman scatering activities, infrared absorption intensities and higher-order moments: SCF and CI calculations for the isotopic derivatives of H2O and SCF calculations for CH4

1980 • 126 citations

Microwave Spectrum of Methinophosphide, HCP

1964 • 116 citations

Vibrational frequencies from anharmonic ab initio/empirical potential energy functions. III. Stretching vibrations of hydrogen cyanide and acetylenes

1982 • 96 citations

Integrated intensities in hydrogen cyanide

1979 • 95 citations

Vibrational frequencies from anharmonic ab initio/empirical potential energy functions. I. Method and application to H2O, HNO, HOF and HOCl

1979 • 79 citations

Spectroscopic properties of the methyl radical calculated from UHF SCEP wavefunctions

1983 • 75 citations

Infrared molecular lasers pumped by electronic-vibrational energy transfer from Br(42P1/2): CO2, N2O, HCN, and C2H2

1975 • 70 citations

High-Resolution Infrared Spectra of Cyanogen and Cyanogen-15N2

1965 • 63 citations

MCSCF calculation of the dipole moment function of CO

1981 • 60 citations

Vibrational product states from reactions of CN− with the hydrogen halides and hydrogen atoms

1981 • 51 citations

Calculated vibration-rotation intensities for NO(X2Π)

1976 • 51 citations

Ab initio theory of the polarizability and polarizability derivatives in H2S

1979 • 50 citations

Electronic–vibrational energy transfer from Br(4 2P1/2) to HCN, and deactivation of HCN (001)

1976 • 46 citations

Theoretical integrated intensities for the 2ν2 and 2ν2-ν2 bands of HCN and DCN

1982 • 41 citations

Theoretical dipole derivatives for HCN and DCN

1981 • 39 citations

Theoretical dipole moment derivatives and force constants for HCN

1978 • 38 citations

The vibration-rotation spectrum of methinophosphide: The overtone bands 2ν1 and 2ν3, the summation bands ν1 + ν2 and ν2 + ν3, and the difference band ν1 - ν2

1982 • 37 citations

Ab initio calculation of the dipole moment function of hydrogen iodide

1981 • 35 citations

The Intensities of Several of the Infra-Red Absorption Bands of Cyanogen and Cyanogen Chloride

1950 • 26 citations

Vibration-rotation analysis of some nonlinear molecules by a variational method

2009 • 25 citations

Vibrational frequencies from anharmonicab initio/empirical potential energy functions IV. Diacetylene: frequencies and infrared intensities of stretching vibrations

1982 • 24 citations

The ν₃ vibration–rotation band of DCP and the equilibrium structure of methinophosphide

1982 • 22 citations

A b i n i t i o SCF and CI calculations of the dipole moment function of ozone

1979 • 20 citations

On the absolute signs of the CH and CN dipole moment derivatives of HCN

1979 • 18 citations

Vibrational frequencies from anharmonic ab initio/ empirical potential energy functions

1982 • 18 citations

Transition moments and integrated intensities of HCN(ν1+ν3) and DCN(ν1+ν3) combination bands

1977 • 17 citations

Bond moments and bond moment derivatives of C122N142 and C12C13N142 from infrared intensities

1958 • 13 citations

On the relative signs of the CH and CN dipole moment derivatives of HCN

1978 • 13 citations

Comparison of Experimental and ab Initio Line Strengths for H₂O and HDO

1979 • 9 citations