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Beyond the Potential Energy Surface: Ab initio Corrections to the Born−Oppenheimer Approximation for H 2 O †

✍ Scribed by Schwenke, David W.


Book ID
127061655
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
90 KB
Volume
105
Category
Article
ISSN
1089-5639

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📜 SIMILAR VOLUMES


An ab initio potential energy surface fo
✍ Martin A. Gittins; David M. Hirst 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 220 KB

Preliminary results of ab initio unrcstiictcd Hnrtree-Fock calculations for the potential enerfiy surfact for the reaction N' + Hz + Nil+ + H ae reported. For the collinear approach of Nf to Hz, the 3 - x surface has no activation barrier and has a shallow well (n. 1 eV). For perpendicular approach