Quantum reaction dynamics of an asymmetric exoergic heavy-light-heavy system: Cl+HBr -> HCl+Br

Citation
Gv. Mil'Nikov et al., Quantum reaction dynamics of an asymmetric exoergic heavy-light-heavy system: Cl+HBr -> HCl+Br, PCCP PHYS C, 1(6), 1999, pp. 1159-1163
Citations number
28
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
1
Issue
6
Year of publication
1999
Pages
1159 - 1163
Database
ISI
SICI code
1463-9076(19990315)1:6<1159:QRDOAA>2.0.ZU;2-G
Abstract
Quantum dynamics calculations for HBr + Cl --> Br + HCl are carried out usi ng the hyperspherical elliptic coordinates. The concepts of potential ridge and nonadiabatic transitions at avoided crossings introduced previously fo r isoergic and symmetric three-dimensional heavy-light-heavy reactions are confirmed to be useful to clarify the mechanisms of vibrationally nonadiaba tic reactions in this exo-(or endo-)ergic system. The role of important avo ided crossings which dominate the reaction dynamics is illustrated.