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Theoretical study of X + H2 → XH + H and reverse reactions (X = F, Cl, Br, I) using a new empirical potential energy surface

✍ Scribed by G. Lendvay; B. László; T. Bérces

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
353 KB
Volume
137
Category
Article
ISSN
0009-2614

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✦ Synopsis

A method for constructing empirical potential surfaces is proposed which is based on the BSBL (bond-strength-bond-length) treatment originally developed to predict kinetic parameters for atom transfer reactions. Quasiclassical trajectory results for X + H+HX + H (X = F, Cl, Br, I) and the reverse reactions were used to demonstrate the utility of the new PES for the study of the dynamics and kinetics of metathesis reactions.

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