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
Adiabatic wavepacket dynamics study of the N+NH→N2+H reaction on the ground-state potential energy surface
✍ Scribed by Yang, Huan; Ge, Meihua; Zheng, Yujun
- Book ID
- 122261184
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- English
- Weight
- 857 KB
- Volume
- 592
- Category
- Article
- ISSN
- 0009-2614
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