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An ab initio potential energy surface for the reaction N+ + H2 → NH+ + H

✍ Scribed by Martin A. Gittins; David M. Hirst

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
220 KB
Volume
35
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 (Czv symmetry) the 'Bz slateis of high energy, the 3A2 state hss a shallow well but as the bond angle increases the 'B1 state decreases in ener_gy to become the state of lowest energy. Neither the collinear nor the perpCndiCUkIr approaches give adiabatic pathways to the deep potential well of 3B, (HNH!+.

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