Comparison of self-consistent calculations of the static polarizability of atoms and molecules

Journal Article · Mon Jan 01 04:00:00 EST 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458455· OSTI ID:6982123

Moullet, I ^[1]; Martins, J L ^[2]

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1. Institut de Physique Experimentale, Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne, Switzerland (CH)
2. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (USA)

The static dipole polarizabilities and other ground-state properties of H, H{sub 2}, He, Na, and Na{sub 2} are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment.

• OSTI ID: 6982123
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 92:1; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
ATOMS
DIMERS
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
ELEMENTS
FLUIDS
GASES
HARTREE-FOCK METHOD
HELIUM
HYDROGEN
METALS
MOLECULES
NONMETALS
PHYSICAL PROPERTIES
POLARIZABILITY
RARE GASES
SODIUM