HETEROPOLAR DIATOMIC MOLECULES

The Interpretation of Band Spectra Part III. Electron Quantum Numbers and States of Molecules and Their Atoms

1932 • 538 citations

Molecular Charge Distributions and Chemical Binding

1967 • 485 citations

Electronic Structure of CO and BF

1965 • 315 citations

Higher Random-Phase Approximation as an Approximation to the Equations of Motion

1970 • 225 citations

Molecular Charge Distributions and Chemical Binding. II. First-Row Diatomic Hydrides, AH

1967 • 165 citations

Application of the equations-of-motion method to the excited states of N2, CO, and C2H4

1973 • 143 citations

The electronic states of KrF

1977 • 143 citations

Low-lying electronic states of the rare gas oxides

1977 • 139 citations

Hartree-Fock-Roothaan wavefunctions for diatomic molecules

1975 • 119 citations

Multiconfiguration self-consistent-field calculation of the dipole moment function of CO(X 1Σ+)

1974 • 113 citations

Valence-Excited States of Carbon Monoxide

1970 • 108 citations

Electric Dipole Moment of Diatomic Molecules by Configuration Interaction. I. Closed-Shell Molecules

1971 • 102 citations

Absorption Spectrum of the no Molecule. V. Survey of Excited States and Their Interactions.

1965 • 98 citations

Electronic Structures and Potential Energy Curves for the Low-Lying States of the CN Radical

1971 • 96 citations

Direct Near-Hartree–Fock Calculations on the 1s Hole States of NO+

1971 • 94 citations

Theoretical Study of the Σ+1, 3Σ+, 3Π, 1Π States of NaLi and the Σ+2 State of NaLi+

1970 • 90 citations

Anomalous multiplet-splitting intensity ratios in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>K</mml:mi></mml:math>-level x-ray photoemission spectra of NO and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1974 • 89 citations

Molecular Charge Distributions and Chemical Binding. III. The Isoelectronic Series N2, CO, BF, and C2, BeO, LiF

1968 • 86 citations

Band strengths for electric dipole transitions from ab initio computation: Lio (X 2Π −X 2Π), (A 2Σ+−A 2Σ+), (X 2Π − A 2Σ+); AlO (X 2Σ+−X 2Σ+), (A 2Π −A 2Π), (X 2Σ+−A 2Π), (B 2Σ+−B 2Σ+), (X 2Σ+−B 2Σ+)

1973 • 84 citations

Multiconfiguration self-consistent-field calculation of the dipole moment function and potential curve of NO(X2Π)

1975 • 84 citations

The Ionic Bond

1965 • 83 citations

Wavefunctions and Binding Energies of the Titanium Monoxide Molecule

1964 • 81 citations

SCF Calculations of the Electronic States of Magnesium Monoxide

1972 • 77 citations

Low-Lying Valence Levels of BN and C2. The Ground State of BN

1967 • 73 citations

Optimized Single-Configuration Wavefunction for the Ground State of Lithium Fluoride

1963 • 72 citations

Electron Correlation in the Lowest Σ+1 State of Beryllium Oxide

1971 • 72 citations

A study of the ground state wave function of carbon monoxide

1970 • 71 citations

Accurate Potential Curves and Properties for the X 2π and A 2Σ+ States of LiO

1972 • 64 citations

Theoretical Analysis of the Electronic Structure and Molecular Properties of the Alkali Halides. I. Lithium Chloride

1967 • 63 citations

Oxygen Monofluoride (OF, 2π): Hartree–Fock Wavefunction, Binding Energy, Ionization Potential, Electron Affinity, Dipole and Quadrupole Moments, and Spectroscopic Constants. A Comparison of Theoretical and Experimental Results

1970 • 63 citations

Configuration Interaction Studies of NO and NO+ with Comparisons to Photoelectron Spectra

1972 • 57 citations

Spectroscopic constants and the dipole moment functions for the 1Σ+ ground state of NaLi

1976 • 56 citations

Natural Orbital Valence Shell CI Studies of Diatomic Molecules. II. Potential Energy Curves and Spectra of Boron Carbide

1970 • 56 citations

The electronic ground states of alkali monoxides

1975 • 55 citations

Valence Excited States of BeO

1967 • 54 citations

Computed Potential Curve and Spectroscopic Constants for Beryllium Oxide Ground State in Molecular Orbital Approximation

1964 • 51 citations

Natural-Orbital Valence-Shell CI Studies of Diatomic Molecules. I. Potential-Energy Curves and Spectra of Imidogen

1970 • 50 citations

Λ doubling in²Π states of diatomic molecules

1972 • 49 citations

Thermochemical and Theoretical Investigations of the Sodium-Oxygen System. II. Properties of NaO and Its Ions from Hartree-Fock Molecular Orbital Studies

1972 • 48 citations

Lowest 5Σ+ state of FeO: An ab initio investigation

1973 • 47 citations

Calculated properties for no X2Π and A2Σ+

1972 • 43 citations

Electronic Structure and Low-Lying Triplet States of CaO

1970 • 43 citations

Applicability of SCF Theory to Some Open-Shell States of CO, N2, and O2

1971 • 42 citations

Calculation of Rydberg levels in NO and BF

1965 • 39 citations

Krypton Monofluoride and Its Positive Ion

1971 • 38 citations

Ab initio computation of spin-orbit coupling constants in diatomic molecules

1968 • 37 citations

Repulsive 3∑− and low-lying (⩾ 1.9 eV) 3∑+ states of BeO

1971 • 37 citations

Potential Curves for the Valence-Excited States of Silicon Monoxide. A Theoretical Study

1972 • 35 citations

Electric Dipole Moment of Diatomic Molecules by Configuration Interaction. III. Open-Shell Molecules CO a3II and CS A 1II

1972 • 31 citations

Self-Consistent Field Electron Distributions in Molecules with Second-Row Elements

1970 • 30 citations

Note on Electric Moments and Infrared Spectra, and the Structure of CO

1934 • 30 citations

Incorrect Dissociation of CO in the Restricted Hartree–Fock Approximation

1970 • 30 citations

Dipole moments and electric field gradients for correlated wavefunctions of NO: The X 2 Π, A 2 Σ + , and D 2 Σ + states

1975 • 28 citations

Ultraviolet Spectra of Carbon Monoxide

1961 • 28 citations

Note on the Interpretation of the BeF Bands

1931 • 27 citations

Electric Dipole Moment of Diatomic Molecules by Configuration Interaction. V. Two States of 2Σ+ Symmetry in CN

1972 • 25 citations

The assignment of molecular orbital configurations on the basis of Lambda -type doubling

1970 • 23 citations

Self-consistent field calculations of hole states of carbon monoxide. Electron density functions by computer graphics

1974 • 23 citations

Electron distributions and ionic binding in series of alkali halide molecules

1975 • 22 citations

Natural orbital iterations for the ground state of nitric oxide

1971 • 20 citations

Nature of the resonant states of NO−

1973 • 20 citations

The nature of the first excited electronic state in BeF

1967 • 20 citations

The quadrupole moment of NO+

1970 • 18 citations

Use of nonrelativistic wavefunctions for the prediction of properties of molecules containing atoms of high Z. PbO as a test case

1973 • 15 citations

Electronic structure of nitrenes. Lithium nitride, the simplest ionic species

1975 • 14 citations

The nature of the first excited electronic state in MgF

1968 • 13 citations

LCAO–MO–SCF Calculations Using Gaussian Basis Functions. VII. BLi

1970 • 13 citations

Electronic Structure and Hyperfine Structure Constants of NO Molecule

1960 • 10 citations

Electronic structure of the cyanide anion

1970 • 10 citations

Calculation of the Magnetic Hyperfine Structure Coupling Constants of NO

1960 • 6 citations