Approximate self-consistent field molecular orbital calculations for valence shell electronic states

Spectra of diatomic molecules

1950 • 5,975 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

1950 • 2,996 citations

A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.

1953 • 1,947 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

1966 • 1,906 citations

A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities

1934 • 1,729 citations

Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures

1965 • 1,701 citations

Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap

1965 • 1,074 citations

A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. I

1951 • 753 citations

466. The electronic orbitals, shapes, and spectra of polyatomic molecules. Part I. AH2 molecules

1953 • 540 citations

The Bakerian Lecture, The spectra and structures of free methyl and free methylene

1961 • 485 citations

The investigation of double-minimum potentials in molecules

1966 • 201 citations

One-Center Basis Set SCF MO's. III. H2O, H2S, and HCl

1964 • 198 citations

Quantum Variational Calculations for a Range of C<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>Configurations

1960 • 122 citations

Applicability of Roothaan's Self-Consistent Field Theory

1960 • 107 citations

The Renner effect in nearly linear molecule, with application to NH₂

1965 • 98 citations

Rotational Analysis of Some Bands of the Triplet←Singlet Transition in Formaldehyde

1966 • 70 citations

Some Molecular Dipole Moments Determined by Microwave Spectroscopy

1951 • 66 citations

Dipole Moments of Excited Electronic States of Molecules: The 1A2 State of Formaldehyde

1964 • 63 citations

Calculation of the geometrical structure of some AHn molecules

1964 • 44 citations

Electronic Structure of CH₂and CH₃

1960 • 36 citations

Open- and Closed-Shell SCF Method for Conjugated Systems

1961 • 27 citations

OPTICAL OBSERVATIONS OF THE STARK EFFECT ON OH

1965 • 26 citations

The 4465-Å emission spectrum of the BOF2 molecule

1966 • 23 citations