Application of the statistical phase space theory to reactions of atomic hydrogen with deuterium halides

Donald G. Truhlar, Aron Kuppermann

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

A statistical phase space theory of chemical kinetics, developed by Light, Pechukas, and Nikitin, is used to predict the reaction cross sections and rates of the processes H + AB → HA + B and HB + A, where AB = DCl, DBr, DI, and HI. The theory contains no adjustable parameters and agreement with experiment for the abstraction fraction [HA]/([HA] + [HB]) is fair. The predicted rates are too large, indicating that the statistical assumption is not completely valid. The predicted dependence of the reaction probabilities on initial orbital angular momentum and the predicted internal energy distributions of the products are also presented and discussed. For AB = DI, the prediction for the fraction of I atoms produced in the 2P1/2 electronically excited state is in disagreement with recent experiments.

Original languageEnglish (US)
Pages (from-to)1722-1734
Number of pages13
JournalJournal of physical chemistry
Volume73
Issue number6
DOIs
StatePublished - 1969

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