Lower bound molecular orbitals for H/sub 2//sup +/, HeH/sup + +/, and H/sub 3//sup + +/
Gaussian orbitals are used to calculate Temple lower bounds for H/sup +//sub 2/, HeH/sup + +/, and H/sup + +//sub 3/. Molecular orbitals are constructed from individual Gaussian-type orbitals (GTO) and from GTO contractions adapted for either upper or lower bounds of the hydrogen atoms. The MOS are optimized by minimizing either the upper bound, (H), or the variance ((H-E)/sup 2/). The best Temple lower bounds achieved by these methods are -0.60336 a.u. for H/sup +//sub 2/, -1.06224 a.u. for HeH/sup + +/, and -0.13003 a.u. for H/sup + +//sub 3/. Comparison is made with other types of molecular orbitals and with the exact wave functions for H/sup +//sub 2/ and HeH/sup + +/. Analysis of the nuclear cusps is given. A prescription for constructing lower bound molecular orbitals is offered.
- Research Organization:
- Washington State Univ., Pullman
- OSTI ID:
- 7302554
- Journal Information:
- Int. J. Quant. Chem.; (United States), Journal Name: Int. J. Quant. Chem.; (United States) Vol. 11:5; ISSN IJQCB
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic structure of H/sub n//sup +/ and HeH/sub n//sup +/ clusters
Experimental evidence for the formation of the 2[ital p][sigma] bound state of HeH[sup 2+]
Related Subjects
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CATIONS
CHARGED PARTICLES
CRYOGENIC FLUIDS
ELECTRONIC STRUCTURE
ELEMENTS
FLUIDS
FUNCTIONS
GAUSS FUNCTION
HELIUM COMPOUNDS
HELIUM HYDRIDES
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN IONS
HYDROGEN IONS 3 PLUS
IONS
LIMITING VALUES
MOLECULAR IONS
NONMETALS
RARE GAS COMPOUNDS