Theoretical studies on dynamics and thermochemistry of the reactions CF3CHCl2+Cl→CF3CCl2+HCl and CF3CHFCl+Cl→CF3CFCl+HCl

Bo Li; Jing Yao Liu; Ze Sheng Li; Jia Yan Wu; Chia Chung Sun

doi:10.1063/1.1651475

Theoretical studies on dynamics and thermochemistry of the reactions CF₃CHCl₂+Cl→CF₃CCl₂+HCl and CF₃CHFCl+Cl→CF₃CFCl+HCl

Bo Li, Jing Yao Liu, Ze Sheng Li^*, Jia Yan Wu, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

6 Citations (Scopus)

Abstract

The reactions of CF₃CHCl₂ and CF₃CHFCL with Cl atoms were theoretically investigated. The potential energy surface information required for the rate constant calculation was obtained. The small-curvature tunneling correction was included in the rate constant calculation. The rate constants and activation energies for the two reactions were consistent with the experimental values.

Original language	English
Pages (from-to)	6019-6027
Number of pages	9
Journal	Journal of Chemical Physics
Volume	120
Issue number	13
DOIs	https://doi.org/10.1063/1.1651475
Publication status	Published - 1 Apr 2004
Externally published	Yes

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10.1063/1.1651475

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title = "Theoretical studies on dynamics and thermochemistry of the reactions CF3CHCl2+Cl→CF3CCl2+HCl and CF3CHFCl+Cl→CF3CFCl+HCl",

abstract = "The reactions of CF3CHCl2 and CF3CHFCL with Cl atoms were theoretically investigated. The potential energy surface information required for the rate constant calculation was obtained. The small-curvature tunneling correction was included in the rate constant calculation. The rate constants and activation energies for the two reactions were consistent with the experimental values.",

author = "Bo Li and Liu, {Jing Yao} and Li, {Ze Sheng} and Wu, {Jia Yan} and Sun, {Chia Chung}",

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T1 - Theoretical studies on dynamics and thermochemistry of the reactions CF3CHCl2+Cl→CF3CCl2+HCl and CF3CHFCl+Cl→CF3CFCl+HCl

AU - Li, Bo

AU - Liu, Jing Yao

AU - Li, Ze Sheng

AU - Wu, Jia Yan

AU - Sun, Chia Chung

PY - 2004/4/1

Y1 - 2004/4/1

N2 - The reactions of CF3CHCl2 and CF3CHFCL with Cl atoms were theoretically investigated. The potential energy surface information required for the rate constant calculation was obtained. The small-curvature tunneling correction was included in the rate constant calculation. The rate constants and activation energies for the two reactions were consistent with the experimental values.

AB - The reactions of CF3CHCl2 and CF3CHFCL with Cl atoms were theoretically investigated. The potential energy surface information required for the rate constant calculation was obtained. The small-curvature tunneling correction was included in the rate constant calculation. The rate constants and activation energies for the two reactions were consistent with the experimental values.

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U2 - 10.1063/1.1651475

DO - 10.1063/1.1651475

M3 - Article

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VL - 120

SP - 6019

EP - 6027

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 13

ER -

Theoretical studies on dynamics and thermochemistry of the reactions CF₃CHCl₂+Cl→CF₃CCl₂+HCl and CF₃CHFCl+Cl→CF₃CFCl+HCl

Abstract

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