Classical trajectory calculation of the energy dependence of the total reaction cross section for K + CH3I → KI + CH3

R. A. Labudde; P. J. Kuntz; R. B. Bernstein; R. D. Levine

doi:10.1016/0009-2614(73)87049-6

Classical trajectory calculation of the energy dependence of the total reaction cross section for K + CH₃I → KI + CH₃

R. A. Labudde^*
, P. J. Kuntz
, R. B. Bernstein
, R. D. Levine

^*Corresponding author for this work

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

33 Scopus citations

Abstract

The translational energy (E_tr) dependence of the reaction cross section σ_R for K + RI → KI + R (R CH₃) has been calculated (via classical trajectories) using a three-body potential of the electron-jump type. The maximum in the computed σ_R (E_tr), attributed to recrossing from the ionic to covalent potential, is qualitatively similar to that found in the experiments of Gersh and Bernstein.

Original language	English
Pages (from-to)	7-10
Number of pages	4
Journal	Chemical Physics Letters
Volume	19
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(73)87049-6
State	Published - 1973
Externally published	Yes

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title = "Classical trajectory calculation of the energy dependence of the total reaction cross section for K + CH3I → KI + CH3",

abstract = "The translational energy (Etr) dependence of the reaction cross section σR for K + RI → KI + R (R CH3) has been calculated (via classical trajectories) using a three-body potential of the electron-jump type. The maximum in the computed σR (Etr), attributed to recrossing from the ionic to covalent potential, is qualitatively similar to that found in the experiments of Gersh and Bernstein.",

author = "Labudde, \{R. A.\} and Kuntz, \{P. J.\} and Bernstein, \{R. B.\} and Levine, \{R. D.\}",

year = "1973",

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AU - Labudde, R. A.

AU - Kuntz, P. J.

AU - Bernstein, R. B.

AU - Levine, R. D.

PY - 1973

Y1 - 1973

N2 - The translational energy (Etr) dependence of the reaction cross section σR for K + RI → KI + R (R CH3) has been calculated (via classical trajectories) using a three-body potential of the electron-jump type. The maximum in the computed σR (Etr), attributed to recrossing from the ionic to covalent potential, is qualitatively similar to that found in the experiments of Gersh and Bernstein.

AB - The translational energy (Etr) dependence of the reaction cross section σR for K + RI → KI + R (R CH3) has been calculated (via classical trajectories) using a three-body potential of the electron-jump type. The maximum in the computed σR (Etr), attributed to recrossing from the ionic to covalent potential, is qualitatively similar to that found in the experiments of Gersh and Bernstein.

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AN - SCOPUS:0013676392

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JF - Chemical Physics Letters

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ER -

Classical trajectory calculation of the energy dependence of the total reaction cross section for K + CH₃I → KI + CH₃

Abstract

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