We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Vibrational excitation influence on the H + BrO → HBr + O reaction: a quasi-classical trajectory investigation.
- Authors
Zhang, Yingying; Shi, Ying; Xie, Tingxian; Li, Zerui; Hu, Zhan; Jin, Mingxing
- 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 X1A′ 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 ( Ecol = 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( θr) and P( ϕr), and two generalized polarization-dependent differential cross sections, PDDCS00 and PDDCS20, are calculated as well. All of these scalar and vector properties have shown sensitive behaviors to the vibrational levels.
- Subjects
QUASI-classical trajectory method; VIBRATIONAL constants; POTENTIAL energy surfaces; AB initio quantum chemistry methods; ANGULAR distance
- Publication
Canadian Journal of Chemistry, 2015, Vol 93, Issue 6, p602
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2014-0496