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
✦ LIBER ✦
An Ab Initio Study of the Potential Energy Surface of the Reaction CHCl 2+ + H 2 and Comparison with Experimental Data
✍ Scribed by Roithová, Jana; Hrušák, Jan; Herman, Zdenek
- Book ID
- 125922639
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 135 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
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