Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Methods in Computational Physics

1964 • 2,231 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Theory of Approximation of Functions of a Real Variable

1963 • 1,480 citations

Potential energy curves for N2, NO, O2 and corresponding ions

1965 • 678 citations

The Wentzel-Brillouin-Kramers Method of Solving the Wave Equation

1932 • 591 citations

Studies in Molecular Structure. II. LCAO-MO-SCF Wave Functions for Selected First-Row Diatomic Molecules

1960 • 399 citations

Discussion on The Hartree-Fock Approximation

1963 • 330 citations

Electronic Structure of CO and BF

1965 • 315 citations

Electronic Structure of N2, CO, and BF

1964 • 286 citations

Analytic Self-Consistent Field Wavefunctions and Computed Properties for Homonuclear Diatomic Molecules

1964 • 226 citations

Ground state of hydrogen by the Rydberg-Kelein-Rees method

1959 • 221 citations

Study of Two-Center Integrals Useful in Calculations on Molecular Structure. V. General Methods for Diatomic Integrals Applicable to Digital Computers

1964 • 201 citations

An SCF LCAO MO Study of N2

1955 • 156 citations

SCF-MO Wave Functions for the Hydrogen Fluoride Molecule

1962 • 138 citations

Hartree—Fock—Roothaan Wavefunctions, Potential Curves, and Charge-Density Contours for the HeH+(X 1Σ+) and NeH+(X 1Σ+) Molecule Ions

1965 • 129 citations

Approximate Hartree-Fock Calculations for the Hydrogen Fluoride Molecule

1962 • 128 citations

Hellmann-Feynman Theorem and Correlation Energies

1962 • 110 citations

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

1962 • 101 citations

Studies in Molecular Structure. V. Computed Spectroscopic Constants for Selected Diatomic Molecules of the First Row

1961 • 99 citations

Electronic Structure of LiH and Quadrupole Moment of Li⁷

1963 • 96 citations

Ionization Potentials of Doubly Charged Oxygen and Nitrogen

1963 • 75 citations

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

1963 • 72 citations

Electronic Structure of HCl

1964 • 58 citations

Double-ζ SCF MO Calculation of the Ground and Some Excited States of N2

1961 • 57 citations

Improved Molecular Orbitals (Computations on H2)

1958 • 52 citations

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

1964 • 51 citations

Studies of the ionization of molecules by electron impact I. Excited states of the nitrogen molecular ion

1955 • 47 citations

Correlation Energy in the CH4 Molecule

1963 • 41 citations

Dissociation Energy Computations in Diatomic Molecules: An Example

1963 • 39 citations

Optimization of Molecular Wavefunctions by Scaling

1964 • 34 citations

Ultraviolet Spectra of Carbon Monoxide

1961 • 28 citations

Force Calculation with Hartree—Fock Wavefunctions

1963 • 23 citations

Accuracy of Computed Spectroscopic Constants from Hartree—Fock Wavefunctions for Diatomic Molecules

1964 • 20 citations

Partitioning of Hamiltonians and Molecular Energies

1964 • 19 citations

Summary of LCAO computations of energy and electronic structures of the molecule Li2 in the ground state and in some excited states

1963 • 16 citations

Molecular Orbital Treatment of 1sσ 2pσ³Σ_uState of H₂

1958 • 8 citations

X 1Σg+—A 3Σu+ Excitation Energy in N2

1964 • 6 citations

Vibrational Energy Levels for an SCF Wavefunction of the Hydrogen Molecule

1963 • 6 citations