Ab initio direct dynamic study on the reaction Br atoms with CH 3Br

Hui Zhang; Bo Liu; Li Wang; Ze Sheng Li; Jing Yao Liu; Xiao Yang Yu; Chia Chung Sun

doi:10.1016/j.cplett.2005.12.021

Ab initio direct dynamic study on the reaction Br atoms with CH ₃Br

Hui Zhang, Bo Liu^*, Li Wang, Ze Sheng Li, Jing Yao Liu, Xiao Yang Yu, Chia Chung Sun

^*Corresponding author for this work

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

3 Citations (Scopus)

Abstract

By means of direct dynamics methods, theoretical investigations are carried out on the multiple-channel reaction Br + CH₃Br. The minimum energy path are calculated at the MP2/6-311+G(d, p) level, and energetic information is further refined at the QCISD(T)/6-311+G(3df, 2p) (single-point) level. The rate constants for H-abstraction channel is calculated by canonical variational transition state theory with small-curvature tunneling contributions over the wide temperature region 200-3000 K. The theoretical three-parameter expression of reaction (R1) is given as k₁ = 1.05 × 10^-17T ^2.43exp(-5510.86/T) (in cm³ molecule^-1 s ^-1). For the title reaction, H-abstraction channel leading to the formation of CH₂Br + HBr is the predominant channel.

Original language	English
Pages (from-to)	12-17
Number of pages	6
Journal	Chemical Physics Letters
Volume	420
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.12.021
Publication status	Published - 10 Mar 2006
Externally published	Yes

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Zhang, H., Liu, B., Wang, L., Li, Z. S., Liu, J. Y., Yu, X. Y., & Sun, C. C. (2006). Ab initio direct dynamic study on the reaction Br atoms with CH ₃Br. Chemical Physics Letters, 420(1-3), 12-17. https://doi.org/10.1016/j.cplett.2005.12.021

@article{14023b77cd014ce8aedd8617166613e8,

title = "Ab initio direct dynamic study on the reaction Br atoms with CH 3Br",

abstract = "By means of direct dynamics methods, theoretical investigations are carried out on the multiple-channel reaction Br + CH3Br. The minimum energy path are calculated at the MP2/6-311+G(d, p) level, and energetic information is further refined at the QCISD(T)/6-311+G(3df, 2p) (single-point) level. The rate constants for H-abstraction channel is calculated by canonical variational transition state theory with small-curvature tunneling contributions over the wide temperature region 200-3000 K. The theoretical three-parameter expression of reaction (R1) is given as k1 = 1.05 × 10-17T 2.43exp(-5510.86/T) (in cm3 molecule-1 s -1). For the title reaction, H-abstraction channel leading to the formation of CH2Br + HBr is the predominant channel.",

author = "Hui Zhang and Bo Liu and Li Wang and Li, {Ze Sheng} and Liu, {Jing Yao} and Yu, {Xiao Yang} and Sun, {Chia Chung}",

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T1 - Ab initio direct dynamic study on the reaction Br atoms with CH 3Br

AU - Zhang, Hui

AU - Liu, Bo

AU - Wang, Li

AU - Li, Ze Sheng

AU - Liu, Jing Yao

AU - Yu, Xiao Yang

AU - Sun, Chia Chung

PY - 2006/3/10

Y1 - 2006/3/10

N2 - By means of direct dynamics methods, theoretical investigations are carried out on the multiple-channel reaction Br + CH3Br. The minimum energy path are calculated at the MP2/6-311+G(d, p) level, and energetic information is further refined at the QCISD(T)/6-311+G(3df, 2p) (single-point) level. The rate constants for H-abstraction channel is calculated by canonical variational transition state theory with small-curvature tunneling contributions over the wide temperature region 200-3000 K. The theoretical three-parameter expression of reaction (R1) is given as k1 = 1.05 × 10-17T 2.43exp(-5510.86/T) (in cm3 molecule-1 s -1). For the title reaction, H-abstraction channel leading to the formation of CH2Br + HBr is the predominant channel.

AB - By means of direct dynamics methods, theoretical investigations are carried out on the multiple-channel reaction Br + CH3Br. The minimum energy path are calculated at the MP2/6-311+G(d, p) level, and energetic information is further refined at the QCISD(T)/6-311+G(3df, 2p) (single-point) level. The rate constants for H-abstraction channel is calculated by canonical variational transition state theory with small-curvature tunneling contributions over the wide temperature region 200-3000 K. The theoretical three-parameter expression of reaction (R1) is given as k1 = 1.05 × 10-17T 2.43exp(-5510.86/T) (in cm3 molecule-1 s -1). For the title reaction, H-abstraction channel leading to the formation of CH2Br + HBr is the predominant channel.

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VL - 420

SP - 12

EP - 17

JO - Chemical Physics Letters

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IS - 1-3

ER -

Ab initio direct dynamic study on the reaction Br atoms with CH ₃Br

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