Approximate Hartree–Fock Wavefunctions, One-Electron Properties, and Electronic Structure of the Water Molecule

The Nature of the Chemical Bond

1939 • 13,296 citations

Forces in Molecules

1939 • 3,570 citations

Infrared and Raman Spectra of Polyatomic Molecules.

1946 • 3,247 citations

Atomic Screening Constants from SCF Functions

1963 • 2,375 citations

High-resolution Nuclear Magnetic Resonance

1960 • 1,643 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

Molecular multipole moments

1966 • 803 citations

Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First-Row Hydrides, AH

1967 • 645 citations

On Nuclear Quadrupole Moments

1951 • 636 citations

Criteria for the Construction of Good Self-Consistent-Field Molecular Orbital Wave Functions, and the Significance of LCAO-MO Population Analysis

1962 • 608 citations

Our Knowledge of the Fundamental Constants of Physics and Chemistry in 1965

1965 • 383 citations

Electronic Structure of CO and BF

1965 • 315 citations

Spin—Rotation Interaction and Magnetic Shielding in Molecules

1964 • 296 citations

One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water

1968 • 291 citations

Improved Quantum Theory of Many-Electron Systems. II. The Basic Method

1967 • 265 citations

Molecular SCF Calculations on CH₄, C₂H₂, C₂H₄, C₂H₆, BH₃, B₂H₆, NH₃, and HCN

1966 • 248 citations

Improved Quantum Theory of Many-Electron Systems. I. Construction of Eigenfunctions of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mover><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>^</mml:mi></mml:mrow></mml:mover><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>Which Satisfy Pauli's Principle

1967 • 237 citations

Direct Method of Measuring Molecular Quadrupole Moments

1959 • 234 citations

Effect of the Atomic Core on the Magnetic Hyperfine Structure

1952 • 219 citations

Hyperfine Structure in the Microwave Spectrum of HDO, HDS, CH2O, and CHDO : Beam-Maser Spectroscopy on Asymmetric-Top Molecules

1964 • 198 citations

Automatic Fundamental Calculations of Molecular Structure

1956 • 191 citations

Hyperfine structure in ground multiplets of ¹⁷ O and ¹⁹ F

1965 • 187 citations

Molecular Calculations. I. LCAO MO Self-Consistent Field Treatment of the Ground State of H2O

1955 • 164 citations

Analysis of Charge Distributions: Hydrogen Fluoride

1964 • 141 citations

The Interaction of Nuclear Electric Quadrupole Moments with Molecular Rotation in Asymmetric-Top Molecules. I

1948 • 127 citations

Hartree Computation of the Internal Diamagnetic Field for Atoms

1950 • 124 citations

The molecular orbital theory of chemical valency. III. Properties of molecular orbitals

1950 • 123 citations

Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set

1967 • 119 citations

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

1968 • 115 citations

A quantum-mechanical study of the water molecule

1960 • 110 citations

Electric Dipole Moment for First- and Second-Row Diatomic Hydride Molecules, AH

1966 • 110 citations

Studies in Molecular Structure. VII. Limited Configuration Interaction for Selected First-Row Diatomics

1962 • 101 citations

Gaussian Wavefunctions for the 10-Electron Systems. III. OH−, H2O, H3O+

1965 • 94 citations

Gaussian Basis SCF Calculations for OH−, H2O, NH3, and CH4

1967 • 82 citations

Field Gradients at the Deuteron in Molecules

1960 • 71 citations

Quadrupole Moment of<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>

1957 • 65 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

Hyperfine structure of HDO and D2O by beam maser spectroscopy

1967 • 60 citations

Molecular force fields. I. The structure of the water molecule

1948 • 58 citations

Electric polarizability of polyatomic molecules

1967 • 58 citations

Magnetic Shielding in Some Diatomic Molecules

1962 • 54 citations

Some One-Electron Properties of H2O and NH3

1967 • 52 citations

Hyperfine Structure of the Rotational Spectrum of HDO

1962 • 48 citations

Interaction of a methyl group with a triple bond. Molecular self-consistent field calculation on methylacetylene

1967 • 46 citations

Absolute Value of the Proton<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>g</mml:mi></mml:math>Factor

1966 • 46 citations

Fluorine Spin—Rotation Interaction and Magnetic Shielding in Fluorobenzene

1967 • 42 citations

The ionisation potentials of polyatomic molecules. I. Introduction and the ionisation potentials of H2O and H2S

1948 • 39 citations

Deuteron Quadrupole Coupling in Diatomic ``Hydrides''

1962 • 32 citations

Calculation of One-Electron Properties for the Formaldehyde Molecule with the LCAO MO SCF Function of Foster and Boys

1966 • 32 citations

Hyperfine Structure in the Microwave Spectrum of Water. II. Effects of Magnetic Interactions

1960 • 32 citations

Hyperfine Structure and Nuclear Electric Quadrupole Moment of¹⁷O

1957 • 26 citations

Spin-rotation constants in H2O, HDO and D2O

1967 • 22 citations

Application of Nonlinear Transformations to the Evaluation of Multicenter Integrals

1967 • 20 citations

Refinement of the LCAO MO SCF Wavefunction and the Recalculation of One-Electron Properties for the Formaldehyde Molecule

1966 • 18 citations