A comparison of attack angle dependence of exchange channel of reaction H + HS (v = 0, 1; j = 0) on 3A″ and 3A′ surfaces
Article first published online: 1 AUG 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 24, pages 2629–2633, 15 December 2013
How to Cite
How to cite this article: Int. J. Quantum Chem. 2013, 113, 2629–2633. DOI: 10.1002/qua.24525, , , .
- Issue published online: 9 NOV 2013
- Article first published online: 1 AUG 2013
- Manuscript Accepted: 9 JUL 2013
- Manuscript Revised: 25 JUN 2013
- Manuscript Received: 23 APR 2013
- chemical stereo-dynamics;
- quasiclassical dynamics;
- attack angle dependence
In this theoretical work, we report quasiclassical dynamics predictions for the attack angle-dependence exchange processes for the H + HS (v = 0, 1; j = 0) reaction by using the new triplet 3A″ and 3A′ potential energy surfaces, respectively. The calculated quasiclassical reaction probabilities of exchange reaction channel of reaction H(D)′ + H(D)S for J = 0, 10, 20, 30, 40 are in good agreement with quantum wave packet results over the collision energy range from 0.1 to 2.0 eV on 3A″ surfaces. The attack angle dependence reaction probability of the title reactions at J = 0 are calculated, respectively, on the two surfaces. The reaction probability was found to be strongly dependent on the attack angle. It may be ascribe to the significant difference of the effective potential barrier height in the two reactions. Besides, the reaction probabilities of exchange reaction channel of reaction H(D)′ + H(D)S for J = 0, 10, 20, 30, 40 are also predicted on 3A′ surfaces. © 2013 Wiley Periodicals, Inc.