Interpretation and temperature dependence of the energy of activation for the reactions H + Cl2, H2 + I, H + H2, and isotopic analogs

Donald G. Truhlar, Joni C. Gray

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

We compute the Tolman energy of activation for seven collinear reactions using accurate quantum mechanical transition probabilities. The activation energy is generally smaller at lower temperatures, sometimes dramatically so. We also test three kinds of trajectory calculations and find that they are sometimes more accurate for the total energy of activation than for its component parts.

Original languageEnglish (US)
Pages (from-to)93-99
Number of pages7
JournalChemical Physics Letters
Volume57
Issue number1
DOIs
StatePublished - Jul 1 1978

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