Quasiclassical trajectory study of the four-center reactions: HBr+Cl/sub 2/ and HBr+BrCl

Journal Article · Thu Mar 01 04:00:00 EST 1979 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.437738· OSTI ID:6324199

Brown, J C; Bass, H E; Thompson, D L

A quasiclassical trajectory study has been made of the dynamics of two four-center reactions: HBr+Cl/sub 2/..-->..HCl+BrCl, HBr+BrCl..-->..HCl+Br/sub 2/. Semiempirical, valence-bond potential-energy surfaces were employed, with potential parameters obtained from related atom--diatomic molecule systems. Reaction probabilities and cross sections were computed as functions of reactant vibration, rotation, and translation. Extrapolated cross section curves were used to make estimates of thermal rate coefficients. The dependence of the reaction probability on other dynamics variables such as impact parameter and orientation angles was also investigated. These results indicate that under attainable laboratory conditions (including IR excitation) the reaction proceeds at a rate too slow to be observed by usual methods.

• Research Organization: Department of Physics and Astronomy, The University of Mississippi, University, Mississippi 38677
• OSTI ID: 6324199
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 70:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
BROMINE CHLORIDES
BROMINE COMPOUNDS
CHLORIDES
CHLORINE
CHLORINE COMPOUNDS
COLLISIONS
DATA
DATA FORMS
ELEMENTS
EXPERIMENTAL DATA
GRAPHS
HALIDES
HALOGEN COMPOUNDS
HALOGENS
HYDROBROMIC ACID
HYDROGEN COMPOUNDS
INFORMATION
INORGANIC ACIDS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
NONMETALS
NUMERICAL DATA
TRAJECTORIES