Quasiclassical kinetics of the H-2+H-2 reaction and dissociation

Citation
A. Ceballos et al., Quasiclassical kinetics of the H-2+H-2 reaction and dissociation, J PHYS CH A, 105(10), 2001, pp. 1797-1804
Citations number
22
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
1089-5639 → ACNP
Volume
105
Issue
10
Year of publication
2001
Pages
1797 - 1804
Database
ISI
SICI code
1089-5639(20010315)105:10<1797:QKOTHR>2.0.ZU;2-J
Abstract
We have investigated the elementary processes occurring in H-2 + H-2 collis ions by integrating large batches of quasiclassical trajectories. This has allowed us to calculate the vibrational state-selected rate coefficients as well as their aggregations in classes leading to the same products and the ir dependence on temperature. The contribution of the Various elementary an d aggregated processes both to the allocation of energy among the various v ibrational states of the products and to the production of hydrogen atoms i s analyzed. Some correlations of these contributions with the value of the impact parameter and with some characteristics of the reactive mechanism ar e also discussed; The key importance of hydrogen exchange processes is also singled out.