Computational study of the rate constants and kinetic isotope effects for the CH3+HBr→CH4+Br reaction

Li Sheng; Ze Sheng Li; Jing Yao Liu; Chia Chung Sun

doi:10.1063/1.1621617

Computational study of the rate constants and kinetic isotope effects for the CH₃+HBr→CH₄+Br reaction

Li Sheng, Ze Sheng Li^*, Jing Yao Liu, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

10 Citations (Scopus)

Abstract

The CH₃+HBr→CH₄+Br reaction was investigated by ab initio direct dynamics methods. The potential energy surface information required for the rate constant calculation was obtained at the PMP4//QCISD level. It was shown that for this reaction, at the reactant side, there is a hydrogen-bonded complex (HBC), and from the HBC to the products, the reaction system passes through a reactantlike transition state.

Original language	English
Pages (from-to)	10585-10590
Number of pages	6
Journal	Journal of Chemical Physics
Volume	119
Issue number	20
DOIs	https://doi.org/10.1063/1.1621617
Publication status	Published - 22 Nov 2003
Externally published	Yes

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10.1063/1.1621617

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title = "Computational study of the rate constants and kinetic isotope effects for the CH3+HBr→CH4+Br reaction",

abstract = "The CH3+HBr→CH4+Br reaction was investigated by ab initio direct dynamics methods. The potential energy surface information required for the rate constant calculation was obtained at the PMP4//QCISD level. It was shown that for this reaction, at the reactant side, there is a hydrogen-bonded complex (HBC), and from the HBC to the products, the reaction system passes through a reactantlike transition state.",

author = "Li Sheng and Li, \{Ze Sheng\} and Liu, \{Jing Yao\} and Sun, \{Chia Chung\}",

year = "2003",

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journal = "Journal of Chemical Physics",

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T1 - Computational study of the rate constants and kinetic isotope effects for the CH3+HBr→CH4+Br reaction

AU - Sheng, Li

AU - Li, Ze Sheng

AU - Liu, Jing Yao

AU - Sun, Chia Chung

PY - 2003/11/22

Y1 - 2003/11/22

N2 - The CH3+HBr→CH4+Br reaction was investigated by ab initio direct dynamics methods. The potential energy surface information required for the rate constant calculation was obtained at the PMP4//QCISD level. It was shown that for this reaction, at the reactant side, there is a hydrogen-bonded complex (HBC), and from the HBC to the products, the reaction system passes through a reactantlike transition state.

AB - The CH3+HBr→CH4+Br reaction was investigated by ab initio direct dynamics methods. The potential energy surface information required for the rate constant calculation was obtained at the PMP4//QCISD level. It was shown that for this reaction, at the reactant side, there is a hydrogen-bonded complex (HBC), and from the HBC to the products, the reaction system passes through a reactantlike transition state.

UR - http://www.scopus.com/inward/record.url?scp=0348207637&partnerID=8YFLogxK

U2 - 10.1063/1.1621617

DO - 10.1063/1.1621617

M3 - Article

AN - SCOPUS:0348207637

SN - 0021-9606

VL - 119

SP - 10585

EP - 10590

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 20

ER -

Computational study of the rate constants and kinetic isotope effects for the CH₃+HBr→CH₄+Br reaction

Abstract

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