Convergence of one-center partial wave treatments for diatomic molecules. II. Heteronuclear one-electron diatomic molecules using the 1s sigma, 2s sigma, 3s sigma, 2p sigma, 3d sigma, and 3p sigma states of HeH/sup 2 +/ as models

Journal Article · Tue Nov 01 04:00:00 EST 1977 · Int. J. Quant. Chem.; (United States)

DOI:https://doi.org/10.1002/qua.560120511· OSTI ID:6268972

Ali, M K; Meath, W J

Exact separated atom nuclei and center of nuclear charge centered partial wave solutions for the Schroedinger equation are obtained for the 1s sigma, 2s sigma, 3s sigma, 2p sigma, 3d sigma, and 3p sigma states of HeH/sup 2 +/ as a function of the internuclear separation R and the number of partial waves used to represent the wave functions for the molecules. If the expansion center is chosen appropriately one-center techniques are in general very efficient for these Coulomb dominated interactions relative to molecules like H/sub 2//sup +/(1s sigma/sub g/) which have a large electron exchange contribution to their interaction energy. In general the center of nuclear charge is not the most suitable expansion center for heteronuclear molecules for most values of R. 50 references.

• Research Organization: Univ. of Western Ontario, Canada
• OSTI ID: 6268972
• Journal Information: Int. J. Quant. Chem.; (United States), Journal Name: Int. J. Quant. Chem.; (United States) Vol. 12:5; ISSN IJQCB
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CATIONS
CHARGED PARTICLES
COULOMB FIELD
DIFFERENTIAL EQUATIONS
ELECTRIC FIELDS
ENERGY LEVELS
EQUATIONS
HELIUM COMPOUNDS
HELIUM HYDRIDES
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGEN IONS
HYDROGEN IONS 2 PLUS
IONS
MOLECULAR IONS
PARTIAL WAVES
RARE GAS COMPOUNDS
SCHROEDINGER EQUATION
WAVE EQUATIONS