Truncated diatomic orbitals for homonuclear and heteronuclear one-electron-active diatomic systems: H/sub 2/ /sup +/, HeH/sup 2 +/, and Li/sub 2/ /sup +/
Journal Article
·
· Phys. Rev. A; (United States)
Truncated diatomic orbitals (TDO) that we define in retaining only one term in the expansions of diatomic orbitals (DO) which are exact Born-Oppenheimer solutions of the one-electron two-center problem are proposed as basis functions for describing electronic molecular states of diatomic systems. Test calculations are performed and compared to the exact values for the electronic energy as well as for values of the wave function for some states of H/sub 2/ /sup +/ and HeH/sup 2 +/ in order to check the efficiency of the TDO's as a basis set. TDO's are then used as basis functions to describe 38 electronic states of Li/sub 2/ /sup +/ in the framework of a model-potential method, in the range 2 < or = R < or = 20 a.u.
- Research Organization:
- Laboratoire de Spectrometrie Ionique et Moleculaire (Associe au Centre National de la Recherche Scientifique), Universite de Lyon I, Campus de La Doua, Btiment 205, F-69622 Villeurbanne Cedex, France
- OSTI ID:
- 5774304
- Journal Information:
- Phys. Rev. A; (United States), Journal Name: Phys. Rev. A; (United States) Vol. 31:4; ISSN PLRAA
- 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
BORN-OPPENHEIMER APPROXIMATION
CATIONS
CHARGED PARTICLES
ELECTRONIC STRUCTURE
HELIUM COMPOUNDS
HELIUM HYDRIDES
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGEN IONS
HYDROGEN IONS 2 PLUS
IONS
LITHIUM IONS
MOLECULAR IONS
MOLECULAR ORBITAL METHOD
RARE GAS COMPOUNDS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
BORN-OPPENHEIMER APPROXIMATION
CATIONS
CHARGED PARTICLES
ELECTRONIC STRUCTURE
HELIUM COMPOUNDS
HELIUM HYDRIDES
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGEN IONS
HYDROGEN IONS 2 PLUS
IONS
LITHIUM IONS
MOLECULAR IONS
MOLECULAR ORBITAL METHOD
RARE GAS COMPOUNDS