Monte Carlo quasi-classical trajectory study of Cl + HBr. Effect of reactant vibration on reaction rate and product energy

Journal Article · Wed Mar 09 23:00:00 EST 1977 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100520a022· OSTI ID:7107761

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

Monte Carlo quasi-classical trajectories have been used to study the reactions Cl + HBr reversible HCl + Br at 300 and 1000 K. A semiempirical valence-bond (London equation) formulism was used to represent the potential-energy surface. The surface was not adjusted for this reaction system, but was computed using parameters adjusted with kinetic information for related systems. The distributions of product molecules among vibrational and rotational states were computed and compared with experimental results (at 300 K); the agreement is good. The computed thermal rate coefficient is in good accord with the reported measured value. The effect of reactant vibrational energy on product distributions and reaction rate was investigated. The principle of detailed balancing in quasi-classical trajectories was also examined for a limited set of conditions for this system.

• Research Organization: Univ. of Mississippi, University
• OSTI ID: 7107761
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 81:5; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHEMICAL REACTION KINETICS
CHLORINE
ELEMENTS
HALOGENS
HIGH TEMPERATURE
HYDROBROMIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
KINETICS
MEDIUM TEMPERATURE
MONTE CARLO METHOD
NONMETALS
REACTION KINETICS