Calculation of the asymptotic interaction and modelling of the potential energy curves of OH and OH+
β Scribed by A.J.C. Varandas; A.I. Voronin
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 595 KB
- Volume
- 194
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
It IS sho-.vn how the orbltals m a comFleteIy general multwtructure valence-bond wavefunctIon ma) be optunlsed, usmg the generahsed Enlloum theorem. The resulting VB SCF method IS a powerful generahsatlon of the hIC SCF method, to permit the use of non-orthogonal orbltals. Some test cakularlons on O
Recc~xcd 9 Scprember 1985 Mulurefercnce Cl calculauons are reported for OH('fl). OH\* (jE\_ ) and OH'+ ("S-) usmg sereral basis sets lonwzmon pownrlals drrlved from the polenu,~l curves are compared to pre~mus calcular~ons .md to cxperrmenml xalues We shorn that the errors obmlned from the calculaho