Parallel polarizabilities of diatomic molecules via the partial-wave SCF procedure
- 1 December 1975
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 63 (11) , 5050-5051
- https://doi.org/10.1063/1.431209
Abstract
The results of polarizability calculations on several small diatomic molecules using the recently implemented partial-wave self-consistent-field (PWSCF) method are reported. These calculations were done with the sigma orbital version of the PWSCF program so that only αzz, the polarizability tensor component parallel to the internuclear axis, could be computed. The results are compared with matrix SCF (MSCF) results and with exact results, where available. (AIP)Keywords
This publication has 9 references indexed in Scilit:
- The partial-wave self-consistent-field method for diatomic molecules: Computational formalism and results for small moleculesThe Journal of Chemical Physics, 1975
- The static dipole polarizabilities of all the neutral atoms in their ground statesAtomic Data and Nuclear Data Tables, 1971
- Perturbed Hartree–Fock Theory. I. Diagrammatic Double-Perturbation AnalysisThe Journal of Chemical Physics, 1969
- Computed Ground-State Properties of FH and CHThe Journal of Chemical Physics, 1967
- Higher Polarizabilities of Linear MoleculesThe Journal of Chemical Physics, 1967
- Approximations to Hartree—Fock Perturbation TheoryThe Journal of Chemical Physics, 1966
- Electric Dipole Polarizability of Atoms by the Hartree—Fock Method. I. Theory for Closed-Shell SystemsThe Journal of Chemical Physics, 1965
- Electric-Dipole Polarizability of Atoms by the Hartree—Fock Method. II. The Isoelectronic Two- and Four-Electron SeriesThe Journal of Chemical Physics, 1965
- Perturbed Hartree—Fock Calculations. II. Further Results for Diatomic Lithium HydrideThe Journal of Chemical Physics, 1964