One-electron diatomics in momentum space. I. Implication of first iterated solutions for the ground state

Journal Article · Sun Sep 01 04:00:00 EDT 1985 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.449325· OSTI ID:5639911

Koga, T

For one-electron diatomic systems, an iterative solution of the momentum-space Schroedinger equation is examined using the Fock transformation which enables us to expand the kernel of the integral equation by the four-dimensional spherical harmonics. Starting from the united atom (UA) and simple LCAO approximations, first iterated solutions are derived and their properties are analyzed. The corresponding approximate energy eigenvalues are also obtained as a function of the internuclear distance R. The result from the LCAO starting function is found to be reliable semiquantitatively: in the range of 0< or =R< or =20, the maximum errors of the ground-state electronic energy are 4.7% and 1.7%, respectively, for the H/sup +//sub 2/ and HeH/sup 2 +/ systems, when compared with the exact values.

• Research Organization: Department of Applied Chemistry and Department of Applied Science for Energy, Muroran Institute of Technology, Muroran, Hokkaido, 050 Japan
• OSTI ID: 5639911
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 83:5; 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
DIFFERENTIAL EQUATIONS
ELECTRONIC STRUCTURE
EQUATIONS
HELIUM COMPOUNDS
HELIUM HYDRIDES
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
IONS
LCAO METHOD
MOLECULAR IONS
PARTIAL DIFFERENTIAL EQUATIONS
RARE GAS COMPOUNDS
SCHROEDINGER EQUATION
WAVE EQUATIONS