The effect of transition-state bond angle on vibrational energy release in chemical reactions

Normand C. Blais, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

We report quasiclassical trajectory calculations of the HBr product vibrational energy distribution in the reaction H + Br2 → HBr + Br. We find a previously unsuspected systematic dependence of the product vibrational energy on the transition-state bond angle even when other features of the potential energy surface are held constant.

Original languageEnglish (US)
Pages (from-to)379-383
Number of pages5
JournalChemical Physics Letters
Volume118
Issue number4
DOIs
StatePublished - Aug 2 1985

Bibliographical note

Funding Information:
We are grateful to MA. Wickramaaratchi and D.W. Setser for providing extra details of their work. The present work was performed under the auspices of the US Department of Energy at Los Alamos National Laboratory and was supported in part by the National Science Foundation under grant no. CHE83-17944 at the University of Minnesota.

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