Ab initio direct dynamics studies on the reaction Br + SiH4

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

doi:10.1016/j.cplett.2005.02.051

Ab initio direct dynamics studies on the reaction Br + SiH₄

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

^*此作品的通讯作者

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2 引用（Scopus）

摘要

The dynamical properties of the reaction Br + SiH₄ → products have been investigated theoretically. The optimized geometries, frequencies and energies of reactants, transition states and products are calculated at the MP2/6-311G(d,p) and MP2/6-311G(2d,p) levels. The energy profiles are refined by performing a series of single-point energy calculations at the MP4(SDQ)/6-311+G(2df,2p)//MP2/6-311G(d,p) level. The rate constants are calculated by using canonical variational transition state theory (CVT) incorporating with the small-curvature tunneling (SCT) correction in the temperature range 200-3000 K, and the results are in excellent agreement with the available experimental values. H-abstraction reaction channel is the major channel for the title reaction.

源语言	英语
页（从-至）	240-245
页数	6
期刊	Chemical Physics Letters
卷	405
期	1-3
DOI	https://doi.org/10.1016/j.cplett.2005.02.051
出版状态	已出版 - 31 3月 2005
已对外发布	是

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Zhang, H., Liu, J. Y., Li, Z. S., Sheng, L., Wu, J. Y., & Sun, C. C. (2005). Ab initio direct dynamics studies on the reaction Br + SiH₄. Chemical Physics Letters, 405(1-3), 240-245. https://doi.org/10.1016/j.cplett.2005.02.051

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title = "Ab initio direct dynamics studies on the reaction Br + SiH4",

abstract = "The dynamical properties of the reaction Br + SiH4 → products have been investigated theoretically. The optimized geometries, frequencies and energies of reactants, transition states and products are calculated at the MP2/6-311G(d,p) and MP2/6-311G(2d,p) levels. The energy profiles are refined by performing a series of single-point energy calculations at the MP4(SDQ)/6-311+G(2df,2p)//MP2/6-311G(d,p) level. The rate constants are calculated by using canonical variational transition state theory (CVT) incorporating with the small-curvature tunneling (SCT) correction in the temperature range 200-3000 K, and the results are in excellent agreement with the available experimental values. H-abstraction reaction channel is the major channel for the title reaction.",

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

year = "2005",

month = mar,

day = "31",

doi = "10.1016/j.cplett.2005.02.051",

language = "English",

volume = "405",

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journal = "Chemical Physics Letters",

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T1 - Ab initio direct dynamics studies on the reaction Br + SiH4

AU - Zhang, Hui

AU - Liu, Jing Yao

AU - Li, Ze Sheng

AU - Sheng, Li

AU - Wu, Jia Yan

AU - Sun, Chia Chung

PY - 2005/3/31

Y1 - 2005/3/31

N2 - The dynamical properties of the reaction Br + SiH4 → products have been investigated theoretically. The optimized geometries, frequencies and energies of reactants, transition states and products are calculated at the MP2/6-311G(d,p) and MP2/6-311G(2d,p) levels. The energy profiles are refined by performing a series of single-point energy calculations at the MP4(SDQ)/6-311+G(2df,2p)//MP2/6-311G(d,p) level. The rate constants are calculated by using canonical variational transition state theory (CVT) incorporating with the small-curvature tunneling (SCT) correction in the temperature range 200-3000 K, and the results are in excellent agreement with the available experimental values. H-abstraction reaction channel is the major channel for the title reaction.

AB - The dynamical properties of the reaction Br + SiH4 → products have been investigated theoretically. The optimized geometries, frequencies and energies of reactants, transition states and products are calculated at the MP2/6-311G(d,p) and MP2/6-311G(2d,p) levels. The energy profiles are refined by performing a series of single-point energy calculations at the MP4(SDQ)/6-311+G(2df,2p)//MP2/6-311G(d,p) level. The rate constants are calculated by using canonical variational transition state theory (CVT) incorporating with the small-curvature tunneling (SCT) correction in the temperature range 200-3000 K, and the results are in excellent agreement with the available experimental values. H-abstraction reaction channel is the major channel for the title reaction.

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U2 - 10.1016/j.cplett.2005.02.051

DO - 10.1016/j.cplett.2005.02.051

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VL - 405

SP - 240

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JO - Chemical Physics Letters

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ER -

Ab initio direct dynamics studies on the reaction Br + SiH4

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Ab initio direct dynamics studies on the reaction Br + SiH₄