Reaction cross-sections for the H+HCl(DCl) reaction: a quasiclassical trajectory study

Authors
Aoiz, FJ Herrero, VJ Rabanos, VS Tanarro, I Verdasco, E
Citation
Fj. Aoiz et al., Reaction cross-sections for the H+HCl(DCl) reaction: a quasiclassical trajectory study, CHEM P LETT, 306(3-4), 1999, pp. 179-186
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
306
Issue
3-4
Year of publication
1999
Pages
179 - 186
Database
ISI
SICI code
0009-2614(19990611)306:3-4<179:RCFTHR>2.0.ZU;2-U
Abstract
The H + HCl and H + DCl reactions have been investigated with quasiclassica l trajectory calculations performed on the ab initio G3 potential energy su rface of Allison et al, [J. Phys. Chem. 100 (1996) 13575]. The cross-sectio ns for the abstraction and exchange channels have been calculated for colli sion energies from threshold to 2.4 eV. The role of initial rotation and vi bration on reactivity is addressed and the results are compared to experime ntal measurements and to previous theoretical calculations. (C) 1999 Elsevi er Science B.V. All rights reserved.