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
An ab initio potential energy surface for the C 2 H 2 –N 2 system
✍ Scribed by Thibault, Franck; Vieuxmaire, Olivier; Sizun, Thibaut; Bussery–Honvault, Béatrice
- Book ID
- 120016294
- Publisher
- Taylor and Francis Group
- Year
- 2012
- Tongue
- English
- Weight
- 327 KB
- Volume
- 110
- Category
- Article
- ISSN
- 0026-8976
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