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Numerical search of discontinuities in self-consistent potential energy surfaces

✍ Scribed by N. Dubray; D. Regnier

Book ID
116386978
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
876 KB
Volume
183
Category
Article
ISSN
0010-4655

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πŸ“œ SIMILAR VOLUMES

Self-consistent-field potential energy s
Self-consistent-field potential energy surface in three dimensions for the Cl + H2 β†’ ClH + H chemical reaction
✍ S. Rothenberg; H.F. Schaefer III πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 484 KB

Non-empirical self-consistent-field calculations have been carried out for 38 points on the potential surface for the Cl f H, + ClH + H chemical reaction. A basis set of seven s, five p, and one d functions on ctiorine and three s and one p on each hydrogen atom was used. The least energy path r~ccu