Convergence of one center partial wave treatments for diatomic molecules. H/sub 2//sup +/(1ssigma/sub g/) and Coulomb versus electron exchange intermolecular forces
Journal Article
·
· Int. J. Quant. Chem.; (United States)
A semi-analytical solution for the nucleus and the internuclear midpoint centred partial wave equations representing the Schrodinger equation for the H/sup +//sub 2/-like molecule is discussed. Explicit proton and internuclear midpoint centred results for the interaction energy and the wave function for the 1s sigma/sub g/ state of H/sup +//sub 2/ are obtained as a function of the internuclear distance R and the number of coupled differential equations N less than or equal to 14 used to represent the Schrodinger equation for the molecule. These, together with some energy optimized floating one center results for the interaction energy, are used to discuss the convergence of the partial wave calculation as a function of R, N, and the position of the expansion center, discuss the concept of Coulomb versus electron exchange interaction energies, and discuss briefly the convergence problems of analogous one center perturbation theory treatments for the ground state H/sup +//sub 2/ molecule. The electron exchange dominated H/sup +//sub 2/(1s sigma/sub g/) molecule provides a severe test for the usefulness of partial wave methods.
- Research Organization:
- Univ. of Western Ontario, London
- OSTI ID:
- 7284941
- Journal Information:
- Int. J. Quant. Chem.; (United States), Journal Name: Int. J. Quant. Chem.; (United States) Vol. 12:1; ISSN IJQCB
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CATIONS
CHARGE EXCHANGE
CHARGED PARTICLES
DIFFERENTIAL EQUATIONS
DISTANCE
EQUATIONS
HYDROGEN IONS
HYDROGEN IONS 2 PLUS
INTERATOMIC DISTANCES
INTERMOLECULAR FORCES
IONS
MOLECULAR IONS
MOLECULES
PARTIAL WAVES
PERTURBATION THEORY
SCHROEDINGER EQUATION
SERIES EXPANSION
WAVE EQUATIONS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CATIONS
CHARGE EXCHANGE
CHARGED PARTICLES
DIFFERENTIAL EQUATIONS
DISTANCE
EQUATIONS
HYDROGEN IONS
HYDROGEN IONS 2 PLUS
INTERATOMIC DISTANCES
INTERMOLECULAR FORCES
IONS
MOLECULAR IONS
MOLECULES
PARTIAL WAVES
PERTURBATION THEORY
SCHROEDINGER EQUATION
SERIES EXPANSION
WAVE EQUATIONS