Pairwise-correlated generalized valence bond model of electronic structure. V. A multiconfiguration overlap approximation for GVB pair energies. [Exploratory studies]
Conference
·
· Int. J. Quant. Chem., Symp.; (United States)
OSTI ID:6324492
A multiconfiguration overlap approximation for GVB pair correlation energies is developed and applied to the ground states of H/sub 2/ and LiH. The exploratory studies presented indicate that if the effects from three low-lying excitations beyond the GVB wave function are explicitly included, an overlap approximation is obtained for GVB molecular pair correlation energies that is accurate to 0.001 hartree (0.5 kcal/mole) for all internuclear distances from 0 to infinity, and gives the proper asymptotic form for van der Waals interactions. 29 references.
- Research Organization:
- Wesleyan Univ., Middletown, CT
- OSTI ID:
- 6324492
- Report Number(s):
- CONF-780396-
- Conference Information:
- Journal Name: Int. J. Quant. Chem., Symp.; (United States) Journal Volume: 12
- 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
BOUNDARY CONDITIONS
CORRELATIONS
CRYOGENIC FLUIDS
DISTANCE
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
FLUIDS
FUNCTIONS
GROUND STATES
HELIUM COMPOUNDS
HELIUM HYDRIDES
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
INTERACTIONS
INTERATOMIC DISTANCES
MOLECULES
NONMETALS
PAIRING INTERACTIONS
RARE GAS COMPOUNDS
VALENCE
VAN DER WAALS FORCES
WAVE FUNCTIONS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
BOUNDARY CONDITIONS
CORRELATIONS
CRYOGENIC FLUIDS
DISTANCE
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
FLUIDS
FUNCTIONS
GROUND STATES
HELIUM COMPOUNDS
HELIUM HYDRIDES
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
INTERACTIONS
INTERATOMIC DISTANCES
MOLECULES
NONMETALS
PAIRING INTERACTIONS
RARE GAS COMPOUNDS
VALENCE
VAN DER WAALS FORCES
WAVE FUNCTIONS