Open AccessUnimolecular and Bimolecular Calculations for HN2
Author(s) -
P. J. S. B. Caridade,
Sérgio Paulo Jorge Rodrigues,
Frederico B. De Sousa,
A. J. C. Varandas
Publication year - 2005
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/jp045102g
Subject(s) - chemistry , computational chemistry
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.
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