A wave-packet calculation of the effect of reactant rotation and alignmenton product branching in the O(D-1)+HCl -> ClO+H, OH+Cl reactions

Authors
Bittererova, M Bowman, JM
Citation
M. Bittererova et Jm. Bowman, A wave-packet calculation of the effect of reactant rotation and alignmenton product branching in the O(D-1)+HCl -> ClO+H, OH+Cl reactions, J CHEM PHYS, 113(1), 2000, pp. 1-3
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
1
Year of publication
2000
Pages
1 - 3
Database
ISI
SICI code
0021-9606(20000701)113:1<1:AWCOTE>2.0.ZU;2-R
Abstract
We report results of wave-packet calculations of the reaction probabilities for the O(D-1)+HCl(v=0,j,K)--> ClO+H, OH+Cl, reactions, using a recent ab initio potential energy surface [K. A. Peterson, S. Skokov, and J. M. Bowma n, J. Chem. Phys. 111, 2445 (1999)]. We find a striking effect of the initi al rotation and alignment of HCl on the product branching ratio. (C) 2000 A merican Institute of Physics. [S0021-9606(00)02225-X].