Analytic Self-Consistent Field Wavefunctions and Computed Properties for Homonuclear Diatomic Molecules
Open Access
- 1 November 1964
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 41 (9), 2600-2611
- https://doi.org/10.1063/1.1726327
Abstract
The analytic and computational framework for Hartree—Fock—Roothaan calculations on homonuclear diatomic molecules is presented. Several approaches to calculating the wavefunction are sketched as well as methods of computing molecular properties from the wavefunction. Emphasis is given to the efficient organization of these calculations for existing digital computers. Typical results obtained through the application of the programs and techniques developed are presented for the fluorine molecule.Keywords
This publication has 8 references indexed in Scilit:
- Study of Two-Center Integrals Useful in Calculations on Molecular Structure. V. General Methods for Diatomic Integrals Applicable to Digital ComputersThe Journal of Chemical Physics, 1964
- Self-Consistent Field Theory for Open Shells of Electronic SystemsReviews of Modern Physics, 1960
- Studies in Molecular Structure. II. LCAO-MO-SCF Wave Functions for Selected First-Row Diatomic MoleculesReviews of Modern Physics, 1960
- A theoretical study of the fluorine moleculeProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1958
- Study of Two-Center Integrals Useful in Calculations on Molecular Structure. IV. The Auxiliary Functions Cαβγδε(ρa,ρb) for α≥0The Journal of Chemical Physics, 1956
- Study of Two-Center Integrals Useful in Calculations on Molecular Structure. III. A Unified Treatment of the Hybrid, Coulomb, and One-Electron IntegralsThe Journal of Chemical Physics, 1956
- A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. IThe Journal of Chemical Physics, 1951
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951