In:
Canadian Journal of Chemistry, Canadian Science Publishing, Vol. 93, No. 6 ( 2015-06), p. 602-606
Abstract:
Quasi-classical trajectory calculations are employed to investigate the vibrational excitation effect on the scalar and vector properties of the H + BrO → HBr + O reaction using a X 1 A′ state ab initio potential energy surface (J. Chem. Phys. 2000, 113, 4598). The reaction probability, cross section, and rate constant are carried out with the effect of the collision energy (E col = 0.1–6 kcal/mol) and vibrational levels (v = 0–3). A significant vibrational dependency has been observed in the reaction probability and cross section at a relatively low collision energy area and has also been found in a low-temperature (T 〈 150 K) region of the rate constant. In addition, two product angular distributions, P(θ r ) and P(ϕ r ), and two generalized polarization-dependent differential cross sections, PDDCS 00 and PDDCS 20 , are calculated as well. All of these scalar and vector properties have shown sensitive behaviors to the vibrational levels.
Type of Medium:
Online Resource
ISSN:
0008-4042
,
1480-3291
DOI:
10.1139/cjc-2014-0496
Language:
French
Publisher:
Canadian Science Publishing
Publication Date:
2015
detail.hit.zdb_id:
1482256-8
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