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

Abstract

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
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Galvão, B. R. L., E-mail: brenogalvao@gmail.com, and Poveda, L. A. The effect of intersystem crossings in N({sup 2}D) + H{sub 2} collisions. United States: N. p., 2015. Web. doi:10.1063/1.4919743.
Galvão, B. R. L., E-mail: brenogalvao@gmail.com, & Poveda, L. A. The effect of intersystem crossings in N({sup 2}D) + H{sub 2} collisions. United States. doi:10.1063/1.4919743.
Galvão, B. R. L., E-mail: brenogalvao@gmail.com, and Poveda, L. A. Thu . "The effect of intersystem crossings in N({sup 2}D) + H{sub 2} collisions". United States. doi:10.1063/1.4919743.
@article{osti_22415766,
title = {The effect of intersystem crossings in N({sup 2}D) + H{sub 2} collisions},
author = {Galvão, B. R. L., E-mail: brenogalvao@gmail.com and Poveda, L. A.},
abstractNote = {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.},
doi = {10.1063/1.4919743},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}