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Title: The effect of intersystem crossings in N({sup 2}D) + H{sub 2} collisions

The transitions between quartet and doublet states of the NH{sub 2} molecule are studied for the first time, allowing the evaluation of the N({sup 4}S) + H{sub 2} reactive channel. High level ab initio calculations of the spin-orbit coupling are performed over the whole configurational space of the NH{sub 2} molecule and fitted to a proposed analytic form. Quasiclassical trajectories coupled with the surface hopping method are employed to calculate reaction cross section and rate constants. The reaction is largely affected by the initial rovibrational states of H{sub 2}, while the formation of long-lived complexes enhances the reaction probability.
Authors:
;  [1]
  1. Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169 Belo Horizonte, Minas Gerais (Brazil)
Publication Date:
OSTI Identifier:
22415766
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOM-MOLECULE COLLISIONS; CROSS SECTIONS; EVALUATION; HYDROGEN; L-S COUPLING; NITROGEN COMPLEXES; NITROGEN HYDRIDES; PROBABILITY; REACTION KINETICS; SPACE; SURFACES; TRAJECTORIES