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
β¦ LIBER β¦
Ab Initio Variational Transition State Theory Calculations for the H + NH2 .tautm. H2 + NH Hydrogen Abstraction Reaction on the Triplet Potential Energy Surface
β Scribed by Linder, Douglas P.; Duan, Xiaofeng; Page, Michael
- Book ID
- 121212976
- Publisher
- American Chemical Society
- Year
- 1995
- Tongue
- English
- Weight
- 728 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0022-3654
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