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

doi:10.1515/zna-1989-0512

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 journal › Article › peer-review

28 Scopus citations

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 language	English (US)
Pages (from-to)	427-434
Number of pages	8
Journal	Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume	44
Issue number	5
DOIs	https://doi.org/10.1515/zna-1989-0512
State	Published - May 1 1989
Externally published	Yes

ASJC Scopus subject areas

Mathematical Physics
General Physics and Astronomy
Physical and Theoretical Chemistry

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

Research output: Contribution to journal › Article › peer-review

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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.",

author = "Lynch, {Gillian C.} and Philippe Halvick and Truhlar, {Donald G.} and Garrett, {Bruce C.} and Schwenke, {David W.} and Kouri, {Donald J.}",

note = "Funding Information: The authors are grateful to Kenneth Hang, Yan Sun, and Meishan Zhao for helpful contributions. The semiclassical tunneling calculations were supported in part by the U.S. Department of Energy, Office of Basic Energy Sciences, and the linear algebraic quantum variational calculations were supported in part by the National Science Foundation, NASA, and the Minnesota Supercomputer Institute.",

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AU - Garrett, Bruce C.

AU - Schwenke, David W.

AU - Kouri, Donald J.

N1 - Funding Information: The authors are grateful to Kenneth Hang, Yan Sun, and Meishan Zhao for helpful contributions. The semiclassical tunneling calculations were supported in part by the U.S. Department of Energy, Office of Basic Energy Sciences, and the linear algebraic quantum variational calculations were supported in part by the National Science Foundation, NASA, and the Minnesota Supercomputer Institute.

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

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