Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reaction of 0(3P) with HD

Gillian C. Lynch, Philippe Halvick, Donald G. Truhlar, Bruce C. Garrett, David W. Schwenke, Donald J. Kouri

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

Tunneling probabilities for the reactions O + HD → OH + D and O + DH →OD + H have been calculated by semiclassical dynamical methods and compared to accurate quantal calculations for the same potential energy surface. The results are used to test the reliability of variational transition state theory with the least-action semiclassical method for tunneling probabilities for the prediction of intramolecular kinetic isotope effects.

Original languageEnglish (US)
Pages (from-to)427-434
Number of pages8
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume44
Issue number5
DOIs
StatePublished - May 1 1989
Externally publishedYes

Fingerprint

Branching
Kinetics
Potential Energy Surface
Transition State
Potential energy surfaces
kinetics
Isotopes
isotope effect
potential energy
Prediction
predictions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Mathematical Physics
  • Physics and Astronomy(all)

Cite this

Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reaction of 0(3P) with HD. / Lynch, Gillian C.; Halvick, Philippe; Truhlar, Donald G.; Garrett, Bruce C.; Schwenke, David W.; Kouri, Donald J.

In: Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, Vol. 44, No. 5, 01.05.1989, p. 427-434.

Research output: Contribution to journalArticle

Lynch, Gillian C. ; Halvick, Philippe ; Truhlar, Donald G. ; Garrett, Bruce C. ; Schwenke, David W. ; Kouri, Donald J. / Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reaction of 0(3P) with HD. In: Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences. 1989 ; Vol. 44, No. 5. pp. 427-434.
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