Quasiclassical dynamics of light+heavy--heavy and heavy+heavy--light atom reactions: The reaction X+F/sub 2/. -->. XF+F(X = Mu, H)

Journal Article · Thu Oct 01 04:00:00 EDT 1981 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.442481· OSTI ID:6151169

Connor, J N.L.; Lagana, A; Turfa, A F; Whitehead, J C

The effect of mass variation on the dynamics of exoergic chemical reactions has been investigated using one and three dimensional quasiclassical trajectories. The reactions studied are the light+heavy--heavy atom reactions X+F/sub 2/..-->..XF+F(X = Mu, H) and their heavy+heavy--light atom counterparts. For all four reactions, the best extended LEPS potential energy surface No. 2 of Jonathan et al. has been used. Calculations have been performed for the total reaction cross sections, reaction probabilities as a function of impact parameter, product energy disposal, angular distributions, and, for the Mu+F/sub 2/ and H+F/sub 2/ reactions, rate coefficients and activation energies. It is found that many features of the reactivity of the three dimensional reactions can be understood in terms of the corresponding one dimensional reactions. The reactivity of all four one dimensional reactions in the threshold region is found to be determined by the heights of their vibrationally adiabatic barriers, which occur in the entrance valley, and not by exit valley properties. Comparison with thermal experimental rate coefficients and activation energies for the Mu+F/sub 2/ and H+F/sub 2/ reactions suggests that tunneling is very important for the Mu reaction, and that a potential surface with a different barrier region topology is probably required in order to account for the experimental results.

• Research Organization: Department of Chemistry, University of Manchester, Manchester M13 9PL, United Kingdom
• OSTI ID: 6151169
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 75:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640303* -- Atomic
Molecular & Chemical Physics-- Positronium
Muonium
& Muonic & Mesic Atoms & Molecules
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
ELEMENTS
ENERGY
FLUORINE
HALOGENS
HYDROGEN
KINETICS
MUONIUM
NONMETALS
REACTION KINETICS
TRAJECTORIES