A simple predictive model of chemical potentials: H sub 2 ( sup 1. Sigma. sub g ) and Li sub 2 ( sup 1. Sigma. sub g )
Journal Article
·
· Journal of Chemical Physics; (USA)
- Max Planck Institut fuer Stroemungsforschung, Bunsenstrasse 10, D 3400 Goettingen, Germany (DE)
- Institut fuer Theoretische Chemie der Universitaet Kaiserslautern, Erwin Schroedinger Str., D 6750 Kaiserslautern, Germany (DE)
A simple model for van der Waals potentials presented earlier (J. Chem. Phys. {bold 80}, 3726 (1984)) has been extended to describe chemical bonds by including the exchange-dispersion term of Herring and Flicker. For H{sub 2}, the {sup 1}{Sigma} ground state potential is predicted in excellent agreement with the accurately known {ital ab} {ital initio} potential, the well depth being reproduced to within 0.6%. New two configuration self-consistent-field (SCF) calculations for the {sup 1}{Sigma} and the {sup 3}{Sigma} states of Li{sub 2} have made it possible to test the model for this system as well. Here the discrepancy is only 3% in the well depth for the {sup 1}{Sigma} Li{sub 2} potential.
- OSTI ID:
- 5665999
- Journal Information:
- Journal of Chemical Physics; (USA), Vol. 95:2; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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