A quasiclassical trajectory calculation of the H + C2H4 → C2H5 bimolecular rate constant

Kandadai N. Swamy; William L. Hase

doi:10.1021/j100246a034

A quasiclassical trajectory calculation of the H + C₂H₄ → C₂H₅ bimolecular rate constant

Kandadai N. Swamy, William L. Hase

Chemistry and Biochemistry

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

36 Scopus citations

Abstract

The dynamics of the H + C₂H₄ → C₂H₅ recombination reaction are studied with quasiclassical trajectories. For the 200-500 K temperature range the quasiclassical trajectory bimolecular rate constant agrees with that calculated from activated complex theory with a tunneling correction.

Original language	English
Pages (from-to)	4715-4720
Number of pages	6
Journal	Journal of physical chemistry
Volume	87
Issue number	23
DOIs	https://doi.org/10.1021/j100246a034
State	Published - 1983

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title = "A quasiclassical trajectory calculation of the H + C2H4 → C2H5 bimolecular rate constant",

abstract = "The dynamics of the H + C2H4 → C2H5 recombination reaction are studied with quasiclassical trajectories. For the 200-500 K temperature range the quasiclassical trajectory bimolecular rate constant agrees with that calculated from activated complex theory with a tunneling correction.",

author = "Swamy, {Kandadai N.} and Hase, {William L.}",

year = "1983",

doi = "10.1021/j100246a034",

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volume = "87",

pages = "4715--4720",

journal = "Journal of Physical Chemistry",

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T1 - A quasiclassical trajectory calculation of the H + C2H4 → C2H5 bimolecular rate constant

AU - Swamy, Kandadai N.

AU - Hase, William L.

PY - 1983

Y1 - 1983

N2 - The dynamics of the H + C2H4 → C2H5 recombination reaction are studied with quasiclassical trajectories. For the 200-500 K temperature range the quasiclassical trajectory bimolecular rate constant agrees with that calculated from activated complex theory with a tunneling correction.

AB - The dynamics of the H + C2H4 → C2H5 recombination reaction are studied with quasiclassical trajectories. For the 200-500 K temperature range the quasiclassical trajectory bimolecular rate constant agrees with that calculated from activated complex theory with a tunneling correction.

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U2 - 10.1021/j100246a034

DO - 10.1021/j100246a034

M3 - Article

AN - SCOPUS:0013586317

SN - 0022-3654

VL - 87

SP - 4715

EP - 4720

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 23

ER -

A quasiclassical trajectory calculation of the H + C₂H₄ → C₂H₅ bimolecular rate constant

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