Unimolecular and bimolecular calculations for HN2

P J S B Caridade; S P J Rodrigues; F Sousa; A J C Varandas

doi:10.1021/jp045102g

Unimolecular and bimolecular calculations for HN2

J Phys Chem A. 2005 Mar 17;109(10):2356-63. doi: 10.1021/jp045102g.

Authors

P J S B Caridade¹, S P J Rodrigues, F Sousa, A J C Varandas

Affiliation

¹ Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.

PMID: 16839006
DOI: 10.1021/jp045102g

Abstract

Using a recently reported double many-body expansion potential energy surface, quasi-classical, statistical mechanics, and quantum resonance calculations have been performed for the HN(2) system by focusing on the determination of bimolecular (N + NH and H + N(2)) and unimolecular (decomposition of HN(2)) rate constants as well as the relevant equilibrium constants.