One-electron diatomics in momentum space. VI. Nonvariational approach to excited states

Journal Article · Sat Jul 15 04:00:00 EDT 1989 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.457181· OSTI ID:6062075

Koga, T; Ougihara, T

Based on the Fock transformation of momentum variable, we can reduce the momentum-space Schr/umlt o/dinger equation for one-electron diatomics to a homogeneous Fredholm-type integral equation with a degenerate kernel. A nonvariational LCAO solution to this integral equation is applied to various nontrivial excited states of the hydrogen molecular ion for the first time. The results show an excellent convergence and the exact electronic energy given in the literature is reproduced almost completely.

• Research Organization: Department of Applied Chemistry and Department of Applied Science for Energy, Muroran Institute of Technology, Muroran, Hokkaido 050, Japan(JP)
• OSTI ID: 6062075
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 91:2; 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
ELECTRONIC STRUCTURE
ENERGY LEVELS
EQUATIONS
EXCITED STATES
HYDROGEN IONS
INTEGRAL EQUATIONS
IONS
LCAO METHOD
MOLECULAR IONS