Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br

Gillian C. Lynch, Donald G. Truhlar, Franklin B. Brown, Jian guo Zhao

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Reaction rate constants and kinetic isotope effects for the gas-phase reaction A + HBr→AH+Br, where A can be H, D, or Mu, have been studied using variational transition state theory with semiclassical tunneling on two semiempirical potential energy surfaces and a new ab initio surface. The rate constants and kinetic isotope effects are compared to experimental results. This comparison is used to test the potential energy surfaces, to determine which regions of the potential energy surface control the reaction rates and the kinetic isotope effects, and to learn whether or not any of the potential energy surfaces is accurate for a wide enough range of features to predict both the reaction rate constants and the kinetic isotope effects for this chemical system.

Original languageEnglish (US)
Pages (from-to)885-898
Number of pages14
JournalHyperfine Interactions
Volume87
Issue number1
DOIs
StatePublished - Dec 1994
Externally publishedYes

Fingerprint

Potential energy surfaces
Isotopes
isotope effect
isotopes
Gases
potential energy
vapor phases
Reaction rates
Rate constants
reaction kinetics
Kinetics
kinetics
control surfaces

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Nuclear and High Energy Physics
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Electronic, Optical and Magnetic Materials

Cite this

Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br. / Lynch, Gillian C.; Truhlar, Donald G.; Brown, Franklin B.; Zhao, Jian guo.

In: Hyperfine Interactions, Vol. 87, No. 1, 12.1994, p. 885-898.

Research output: Contribution to journalArticle

Lynch, Gillian C. ; Truhlar, Donald G. ; Brown, Franklin B. ; Zhao, Jian guo. / Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br. In: Hyperfine Interactions. 1994 ; Vol. 87, No. 1. pp. 885-898.
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