The prediction of nuclear quadrupole moments from a b i n i t i o quantum chemical studies on small molecules. I. The electric field gradients at the 14N and 2H nuclei in N2, NO, NO+, CN, CN−, HCN, HNC, and NH3

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Spectra of diatomic molecules

1950 • 5,975 citations

Forces in Molecules

1939 • 3,570 citations

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

1971 • 2,165 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

The World of Quantum Chemistry

1974 • 678 citations

Methods in Computational Molecular Physics

1992 • 608 citations

Size consistency in the dilute helium gas electronic structure

1977 • 596 citations

Einführung in die Quantenchemie

2015 • 548 citations

A new method for large-scale Cl calculations

1972 • 507 citations

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

1985 • 489 citations

A quadratically convergent Hartree—Fock (QC-SCF) method. Application to closed shell systems

1981 • 410 citations

Solid and liquid nitrogen

1976 • 352 citations

Many body perturbation calculations and coupled electron pair models

1979 • 248 citations

Electronic Structure and Inversion Barrier of Ammonia

1970 • 213 citations

The rotational and rotation‐vibrational Raman spectra of ¹⁴N₂, ¹⁴N¹⁵N and ¹⁵N₂

1974 • 209 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

Electron correlation in small molecules

1976 • 181 citations

The anharmonic force field and equilibrium structure of HCN and HCP

1973 • 180 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

Multiple substitution effects in configuration interaction calculations

1978 • 176 citations

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

1981 • 153 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

Molecular-Beam Maser for the Shorter-Millimeter-Wave Region: Spectral Constants of HCN and DCN

1969 • 129 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

The anharmonic constants and average structure of ammonia

1968 • 111 citations

First‐order properties and the Hellmann–Feynman theorem in the case of a limited <scp>CI</scp> wave function

1979 • 109 citations

Magnetische Effekte in zweiatomigen ¹Σ‐Molekülen

1961 • 106 citations

SCF and CI calculations of the one-electron properties, polarizabilities and polarizability derivatives of the nitrogen molecule

1980 • 105 citations

Reinterpretation of Molecular Beam Hyperfine Data for 14NH3 and 15NH3

1972 • 104 citations

The coupled-pair approximation in a basis of independent-pair natural orbitals

1976 • 103 citations

NMR Determination of Some Deuterium Quadrupole Coupling Constants in Nematic Solutions

1972 • 102 citations

Hyperfine Structure and Dipole Moment of CH3D

1970 • 101 citations

Rotational spectra of NH3 and ND3 in the 0.5-mm wavelength region

1971 • 100 citations

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

1970 • 88 citations

Quadrupole Moment of the Deuteron

1972 • 83 citations

Solid Nitrogen: A Nuclear Quadrupole Resonance Study

1971 • 82 citations

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

1984 • 81 citations

The laboratory microwave spectrum of the cyanide radical in its X 2Σ+ ground state

1977 • 77 citations

Hyperfine structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>14</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow></mml:math>ii<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>2</mml:mn><mml:mi>p</mml:mi><mml:mn>3</mml:mn><mml:mi>p</mml:mi><mml:mi /><mml:mrow><mml:…

1980 • 77 citations

14NH3 Hyperfine Structure and Quadrupole Coupling

1970 • 75 citations

Finite-field many-body perturbation theory. X. Electric field gradients and other properties of N2

1986 • 74 citations

On the anharmonic force field and equilibrium structure of HNC

1978 • 73 citations

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

1967 • 71 citations

Molecular properties from perturbation theory: A Unified treatment of energy derivatives

1985 • 71 citations

Ground-State Inversion Spectrum of N14D3

1958 • 58 citations

HNC Molecule in Interstellar Space? Some Pertinent Theoretical Calculations

1973 • 51 citations

Unlinked cluster effects in limited CI calculations of molecular properties

1981 • 46 citations

Millimeter and submillimeter spectrum of NO+

1982 • 41 citations

Nitrogen-14 and sodium-23 nuclear magnetic resonance of sodium and potassium cyanide

1973 • 40 citations

Measurements of Hyperfine Structure in NH2D

1968 • 38 citations

Hyperfine Structure in the Microwave Spectrum of NH2D

1964 • 33 citations

An improved value of the electric quadrupole moment of the 14N nucleus: An ab initio CI calculation on NH3

1984 • 31 citations

Determination of the hyperfine structure of HN/C-13/ and HNC

1979 • 31 citations

Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+

1986 • 30 citations

Two-dimensional, fully numerical molecular calculations

1985 • 29 citations

One-Electron Properties of Ammonia Computed from Near-Hartree—Fock Wavefunctions

1972 • 25 citations

Analytic techniques for the coupled multiconfiguration <scp>SCF</scp> perturbation theory

1977 • 24 citations

Quadrupole coupling constant of deuterium in hydrocyanic acid-d1 (nitrogen-15) by Lamb dip microwave spectroscopy

1980 • 16 citations