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

^*此作品的通讯作者

科研成果: 期刊稿件 › 文章 › 同行评审

3 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	12-17
页数	6
期刊	Chemical Physics Letters
卷	420
期	1-3
DOI	https://doi.org/10.1016/j.cplett.2005.12.021
出版状态	已出版 - 10 3月 2006
已对外发布	是

访问文件

10.1016/j.cplett.2005.12.021

其它文件与链接

链接到 Scopus 的出版物

引用此

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}",

year = "2006",

month = mar,

day = "10",

doi = "10.1016/j.cplett.2005.12.021",

language = "English",

volume = "420",

pages = "12--17",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

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.

UR - http://www.scopus.com/inward/record.url?scp=33344462944&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.12.021

DO - 10.1016/j.cplett.2005.12.021

M3 - Article

AN - SCOPUS:33344462944

SN - 0009-2614

VL - 420

SP - 12

EP - 17

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

摘要

访问文件

其它文件与链接

指纹

引用此

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