A comparative study of the reaction dynamics of the O(3P)+H 2→OH+H reaction on several potential energy surfaces. III. Collinear exact quantum transmission coefficient correction to transition state theory

Ki Tung Lee; Joel M. Bowman; Albert F. Wagner; George C. Schatz

doi:10.1063/1.443395

A comparative study of the reaction dynamics of the O(³P)+H ₂→OH+H reaction on several potential energy surfaces. III. Collinear exact quantum transmission coefficient correction to transition state theory

Ki Tung Lee^*, Joel M. Bowman, Albert F. Wagner, George C. Schatz

^*Corresponding author for this work

Chemistry

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

34 Scopus citations

Abstract

Collinear exact quantum and quasiclassical rate constants and transmission coefficients are presented for the O(³P)+H₂(ν), ν=0,1 reaction, using the quantum and quasiclassical trajectory reaction probabilities calculated in the preceding paper and by Clary, et al. [D. C. Clary, J. N. L. Connor, and C. J. Edge, Chem. Phys. Lett. 68, 154 (1979)] on a total of five potential energy surfaces.

Original language	English (US)
Pages (from-to)	3583-3596
Number of pages	14
Journal	The Journal of Chemical Physics
Volume	76
Issue number	7
DOIs	https://doi.org/10.1063/1.443395
State	Published - 1982

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "A comparative study of the reaction dynamics of the O(3P)+H 2→OH+H reaction on several potential energy surfaces. III. Collinear exact quantum transmission coefficient correction to transition state theory",

abstract = "Collinear exact quantum and quasiclassical rate constants and transmission coefficients are presented for the O(3P)+H2(ν), ν=0,1 reaction, using the quantum and quasiclassical trajectory reaction probabilities calculated in the preceding paper and by Clary, et al. [D. C. Clary, J. N. L. Connor, and C. J. Edge, Chem. Phys. Lett. 68, 154 (1979)] on a total of five potential energy surfaces.",

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A comparative study of the reaction dynamics of the O(³P)+H ₂→OH+H reaction on several potential energy surfaces. III. Collinear exact quantum transmission coefficient correction to transition state theory. / Lee, Ki Tung; Bowman, Joel M.; Wagner, Albert F.; Schatz, George C.

In: The Journal of Chemical Physics, Vol. 76, No. 7, 1982, p. 3583-3596.

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

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AU - Wagner, Albert F.

AU - Schatz, George C.

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