Quantized transition-state structure in the cumulative reaction probabilities for the Cl + HCl, I + HI, and I + di reactions

David C. Chatfield, Ronald S. Friedman, Gillian C. Lynch, Donald G. Truhlar

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

The cumulative reaction probabilities of Schatz for Cl + HCl, I + HI, and I + DI are analyzed by averaging them over an energy interval wider than the trapped state and rotational threshold structures and narrower than the quantized transition-state spacings. This analysis shows that the total reactivity is dominated by short-time dynamics in these cases and clearly reveals quantized transition-state structure underlying the other features. In all three cases we present a spectroscopic fit to the transition-state spectrum, and we compare the spectroscopic constants to those extracted from a variational transition-state theory analysis based on the adiabatic theory of reactions.

Original languageEnglish (US)
Pages (from-to)57-63
Number of pages7
JournalJournal of physical chemistry
Volume96
Issue number1
DOIs
StatePublished - 1992

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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