One-electron diatomics in momentum space. II. Second and third iterated LCAO solutions

Journal Article · Thu May 15 04:00:00 EDT 1986 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.449925· OSTI ID:5765180

Koga, T; Kawa-ai, R

Recurrence formulas are derived for the iterative LCAO solution of the one-electron two-center Schroedinger equation in the Fock representation. The results are applied to the second and third iterated LCAO solutions of the H/sup +//sub 2/ system at various internuclear distances R. For 0< or =R< or =20 (a.u.), the maximum errors in the electronic energy are reduced to 2.7% (second iterated) and 1.6% (third iterated), which should be compared with the previous errors of 28.2% (zeroth iterated) and 4.7% (first iterated).

• Research Organization: Department of Applied Chemistry and Department of Applied Science for Energy, Muroran Institute of Technology, Muroran, Hokkaido 050, Japan
• OSTI ID: 5765180
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 84:10; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular &amp; Chemical Physics-- Atomic &amp; Molecular Properties &amp; Theory
74 ATOMIC AND MOLECULAR PHYSICS
CATIONS
CHARGED PARTICLES
ELECTRONIC STRUCTURE
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
IONS
LCAO METHOD
MOLECULAR IONS