State-to-state rate coefficients for H+H-2

Citation
Me. Mandy et Pg. Martin, State-to-state rate coefficients for H+H-2, J CHEM PHYS, 110(16), 1999, pp. 7811-7820
Citations number
29
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
0021-9606 → ACNP
Volume
110
Issue
16
Year of publication
1999
Pages
7811 - 7820
Database
ISI
SICI code
0021-9606(19990422)110:16<7811:SRCFH>2.0.ZU;2-5
Abstract
We have used the quasiclassical trajectory (QCT) method to determine state- to-state rate coefficients for all transitions among the 348 (upsilon, j) s tates of the ground electronic state (Sigma(g)(+)) of the hydrogen molecule caused by collision with a hydrogen atom. Direct and indirect results were combined to give best possible rate coefficients within the quasiclassical approximation. Because energy transfer behavior differs for reactive and n onreactive channels and these channels are distinguishable classically, it is appropriate to consider separately the rate coefficients for each channe l. Where available, quantum cross sections were incorporated into our calcu lation. The temperature dependence of the rate coefficients is parametrized over the temperature range 600 to 10 000 K. We use this complete set of st ate-to-state rate coefficients to test several scaling laws. (C) 1999 Ameri can Institute of Physics. [S0021-9606(99)01215-5].