Pairwise correlated generalized valence bond model of electronic structure. II. A simple physical model for electron correlation. [Chemical reaction pathways]

Journal Article · Sun May 01 04:00:00 EDT 1977 · Int. J. Quant. Chem.; (United States)

DOI:https://doi.org/10.1002/qua.560110510· OSTI ID:7302558

Petersson, G A

When electron pair correlations are incorporated into generalized valence bond wave functions, the necessary and sufficient wave functions for the quantitative description of chemical reactions are achieved. The resulting electron pair correlation functions are shown to be invariant; hence the generalized valence bond orbitals contain all the information in the correlated wave functions. In the case of pair correlation energies, this information is expressed through a simple function of the orbital overlaps. The resulting overlap approximation is applied to ground states, excited states, and transition states for chemical reactions. In all cases the exact energy is reproduced to within 0.5 kcal/mol (0.001 hartree). The pairwise correlated generalized valence bond method provides an opportunity to accurately predict reaction pathways for system of chemical interest.

• Research Organization: Wesleyan Univ., Middletown, CT
• OSTI ID: 7302558
• 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

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METAL COMPOUNDS
CORRELATIONS
CRYOGENIC FLUIDS
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
FERMIONS
FLUIDS
HELIUM
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
LEPTONS
LITHIUM COMPOUNDS
LITHIUM HYDRIDES
NONMETALS
RARE GASES