One-electron diatomics in momentum space. IV. Floating single-center expansion

Journal Article · Sun May 15 04:00:00 EDT 1988 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.454410· OSTI ID:5377439

Koga, T; Yamamoto, Y; Matsuhashi, T

The floating of the expansion center is incorporated into the nonvariational single-center expansion method developed previously based on the momentum-space treatment of the one-electron diatomic Schroedinger equation. An application to the H/sup +//sub 2/ ground state shows a considerable improvement for the case of a few basis functions.

• Research Organization: Department of Applied Chemistry and Department of Applied Science for Energy, Muroran Institute of Technology, Muroran, Hokkaido 050, Japan
• OSTI ID: 5377439
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 88:10; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CHARGED PARTICLES
DIFFERENTIAL EQUATIONS
ELECTRONIC STRUCTURE
ENERGY LEVELS
EQUATIONS
FUNCTIONS
HYDROGEN IONS
IONS
MOLECULAR IONS
PARTIAL DIFFERENTIAL EQUATIONS
SCHROEDINGER EQUATION
SERIES EXPANSION
WAVE EQUATIONS
WAVE FUNCTIONS