One-electron diatomics in momentum space. III. Nonvariational method for single-center expansion

Journal Article · Sat Aug 01 04:00:00 EDT 1987 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.453231· OSTI ID:6348950

Koga, T; Matsuhashi, T

When the Fock transformation is applied to the momentum-space Schroedinger equation for one-electron diatomics, the equation is reduced to a homogeneous Fredholm-type integral equation with a degenerate kernel. It provides a new single-center expansion formula without invoking the variational principle. The present single-center solution satisfies the zero potential energy criterion and constitutes an upper bound to the true solution. The results are illustrated for the ground and first excited states of the H/sup +//sub 2/ molecule.

• Research Organization: Department of Applied Chemistry and Department of Applied Science for Energy, Muroran Institute of Technology, Muroran, Hokkaido 050, Japan
• OSTI ID: 6348950
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 87:3; 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
CATIONS
CHARGED PARTICLES
DIFFERENTIAL EQUATIONS
ELECTRONIC STRUCTURE
ENERGY LEVELS
EQUATIONS
EXCITED STATES
HYDROGEN IONS
IONS
MOLECULAR IONS
PARTIAL DIFFERENTIAL EQUATIONS
SCHROEDINGER EQUATION
SERIES EXPANSION
WAVE EQUATIONS