The prediction of nuclear quadrupole moments from a b i n i t i o quantum chemical studies on small molecules. II. The electric field gradients at the 17O, 35Cl, and 2H nuclei in CO, NO+, OH−, H2O, CH2O, HCl, LiCl, and FCl

Numerical data and functional relationships in science and technology

1969 • 5,986 citations

Forces in Molecules

1939 • 3,570 citations

Methods of Electronic Structure Theory

1977 • 2,725 citations

Rotation-Vibration Spectra of Deuterated Water Vapor

1956 • 1,300 citations

Determination of Electronic Structure of Molecules from Nuclear Quadrupole Effects

1949 • 1,020 citations

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

Methods in Computational Molecular Physics

1992 • 608 citations

The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional

1985 • 489 citations

Estimation of Anharmonic Potential Constants. II. Bent XY2 Molecules

1965 • 321 citations

The Ionic Character of Diatomic Molecules

1955 • 306 citations

Microwave Spectral Tables I. Diatomic Molecules

1974 • 263 citations

Many body perturbation calculations and coupled electron pair models

1979 • 248 citations

Temperature-Dependent Chemical Shifts in the NMR Spectra of Gases

1962 • 208 citations

PNO-CI and CEPA studies of electron correlation effects

1974 • 188 citations

Hyperfine structure in ground multiplets of ¹⁷ O and ¹⁹ F

1965 • 187 citations

Quadrupole moment of the deuteron from a precise calculation of the electric field gradient in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">D</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1979 • 176 citations

Microwave Spectrum of Formaldehyde II. Molecular Structure in the Ground State

1960 • 176 citations

Computed Ground-State Properties of FH and CH

1967 • 160 citations

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

1981 • 153 citations

Hartree-Fock Wavefunctions, Potential Curves, and Molecular Properties for OH−(1Σ+) and SH−(1Σ+)

1967 • 151 citations

Implementation of an electronic structure program system on the CYBER 205

1985 • 147 citations

A variational method for the calculation of vibrational levels of any triatomic molecule

1982 • 136 citations

Hyperfine Structure of HD17O by Beam-Maser Spectroscopy

1969 • 136 citations

Nuclear quadrupole resonance spectroscopy. General principles

1971 • 118 citations

Two-dimensional, fully numerical molecular calculations

1985 • 118 citations

Nuclear Corrections to Electronic Expectation Values: Zero-Point Vibrational Effects in the Water Molecule

1968 • 115 citations

Electronic structure of linear halogen compounds

1974 • 114 citations

Zero-Point Vibrational Corrections to One-Electron Properties of the Water Molecule in the Near-Hartree—Fock Limit

1971 • 109 citations

Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis-set calculations on LiH

1984 • 81 citations

Electric Field Gradient and Magnetic Spin-Spin Interactions in Isotopes of the Hydrogen Molecule

1973 • 69 citations

Experimental Study of the Nuclear-Quadrupole and Spin—Rotation Interactions of 17O in Formaldehyde

1965 • 65 citations

Hyperfine Structure of Oxygen Calculated by Many-Body Theory. II

1969 • 63 citations

Calculation of the Hyperfine Constants for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mn>11</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>17</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>

1962 • 62 citations

Molecular properties of water

1984 • 56 citations

Nuclear quadrupole moment of nitrogen from combined fully numerical and discrete basis-set calculations on NO+ and N2

1986 • 53 citations

An SCF and CI study of the properties of the HCl and CI2 molecules

1980 • 50 citations

Unlinked cluster effects in limited CI calculations of molecular properties

1981 • 46 citations

SCF and CI calculations of the one-electron properties of carbon monoxide as a function of internuclear distance

1979 • 44 citations

Calculated properties for no X2Π and A2Σ+

1972 • 43 citations

Theoretical study of the variability of the electric field gradient tensor of oxygen nuclei in organic molecules

1984 • 30 citations

Two-dimensional, fully numerical molecular calculations

1985 • 29 citations

1H/2H and 1H/17O nuclear quadrupole double-resonance study of several hydroxide compounds. I. The hydroxide ion

1982 • 23 citations

A self-consistent field wavefunction suited for calculation of the electric field gradient in HCl

1976 • 4 citations

One-centre-expansion self-consistent-field (OCE-SCF) calculations on HCl. Part 3.—Electric field gradient (EFG) of the 1σ molecular orbital and the Sternheimer effect

1978 • 3 citations

Comparing the electric field gradient at chlorine from two-centre and one-centre wavefunction expansion calculations on HCl

1977 • 3 citations

Radial analysis of the electric field gradient at the Cl nucleus in HCl

1976 • 3 citations