Ab Initio SCF–MO–CI Calculations for H−, H2, and H3+ Using Gaussian Basis Sets

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

1950 • 1,204 citations

Accurate Electronic Wave Functions for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecule

1960 • 692 citations

Improved Theoretical Ground-State Energy of the Hydrogen Molecule

1968 • 587 citations

The dissociation energies of the H2, HD, and D2 molecules

1961 • 201 citations

Natural Expansion of Exact Wavefunctions. II. The Hydrogen-Molecule Ground State

1962 • 132 citations

Ab Initio Studies of Small Molecules Using 1s Gaussian Basis Functions. II. H3+

1967 • 109 citations

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions

1966 • 108 citations

Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO–MO–SCF Framework

1968 • 103 citations

Configuration-Interaction Study of the Ground State of the H3+ Molecule

1964 • 97 citations

On the Recalculation of the Potential Curves for the Ground States of I2 and H2

1963 • 91 citations

Molecular Schrödinger Equation. IV. Results for One- and Two-Electron Systems

1964 • 89 citations

Distribution of reaction products (theory). VII. D⁺ + H₂ → DH + H⁺ using an ab initio potential-energy surface

1969 • 70 citations

Molecular Schrödinger Equation. X. Potential Surfaces for Ground and Excited States of Isosceles H3++ and H3+

1969 • 61 citations

Potential-Energy Surfaces of CH3+ and CH3−

1969 • 43 citations

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions

1968 • 40 citations

Correlation Splitting in the Hydrogen Molecule

1962 • 38 citations

The hartree-fock and the correlation energies of the H+3 ion and their dependence on the nuclear configuration

1967 • 37 citations

Nonempirical s.c.f. calculations on sulfur atom, hydrogen sulfide, and dihydrogen sulfoxide

1968 • 34 citations

Nature of the Two-Electron Chemical Bond. VII. Multicenter Bonds and H3+

1968 • 30 citations

Das SCF-LCGO-Verfahren. 111. Das H₃ ⁺-Molekül

1965 • 25 citations

Study of the H3+ Molecule Using Self-Consistent-Field One-Center Expansion Approximation

1966 • 24 citations

On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals

1966 • 23 citations