Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K

Normand C. Blais, Donald G. Truhlar, Bruce C. Garrett

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

The quasiclassical trajectory method with Monte Carlo and importance sampling and with the Tolman interpretation of the activation energy has been used to calculate the activation energy for a bimolecular reaction at three temperatures in the range 444-2400 K. The activation energy is found to increase by 6 kcal/mol over this range.

Original languageEnglish (US)
Pages (from-to)1094-1096
Number of pages3
JournalJournal of physical chemistry
Volume85
Issue number9
DOIs
StatePublished - Jan 1 1981

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