Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH 2(CH3)2

Hui Zhang; Gui Ling Zhang; Jing Yao Liu; Miao Sun; B. O. Liu; Z. E.Sheng Li

doi:10.1002/jcc.21326

Theoretical study and rate constants calculation for the reactions of SiH₃ radical with SiH₃CH₃ and SiH ₂(CH₃)₂

Hui Zhang
, Gui Ling Zhang
, Jing Yao Liu
, Miao Sun
, B. O. Liu
, Z. E.Sheng Li

Harbin University of Science and Technology
Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

1 引用（Scopus）

摘要

The multiple-channel reactions SiH₃ + SiH₃CH ₃ → products and SiH₃ + SiH₃(CH ₃)₂ → products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/631+G(d,p) level, and energetic information is further refined by the MC-QCISD method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) correction over the temperature range of 200-2400 K. The theoretical threeparameter expression k¹(T) = 2.39 X 10 ^-23T^4.01exp(-2768.72/T) and k₂(T) = 9.67 X 1.0^-27T^4.92exp(-2165.15/T) (in unit of cm³ molecule^-1 s^-1) are given. Our calculations indicate that hydrogen abstraction channel from SiH group is the major channel because of the smaller barrier height among eight channels considered.

源语言	英语
页（从-至）	403-411
页数	9
期刊	Journal of Computational Chemistry
卷	31
期	2
DOI	https://doi.org/10.1002/jcc.21326
出版状态	已出版 - 30 1月 2010
已对外发布	是

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@article{e273f6c25d2140de856c31109b991450,

title = "Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH 2(CH3)2",

abstract = "The multiple-channel reactions SiH3 + SiH3CH 3 → products and SiH3 + SiH3(CH 3)2 → products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/631+G(d,p) level, and energetic information is further refined by the MC-QCISD method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) correction over the temperature range of 200-2400 K. The theoretical threeparameter expression k1(T) = 2.39 X 10 -23T4.01exp(-2768.72/T) and k2(T) = 9.67 X 1.0-27T4.92exp(-2165.15/T) (in unit of cm3 molecule-1 s-1) are given. Our calculations indicate that hydrogen abstraction channel from SiH group is the major channel because of the smaller barrier height among eight channels considered.",

keywords = "Gas-phase reaction, Rate constants, Transition state",

author = "Hui Zhang and Zhang, \{Gui Ling\} and Liu, \{Jing Yao\} and Miao Sun and Liu, \{B. O.\} and Li, \{Z. E.Sheng\}",

year = "2010",

month = jan,

day = "30",

doi = "10.1002/jcc.21326",

language = "English",

volume = "31",

pages = "403--411",

journal = "Journal of Computational Chemistry",

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publisher = "John Wiley \& Sons Inc.",

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}

TY - JOUR

T1 - Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH 2(CH3)2

AU - Zhang, Hui

AU - Zhang, Gui Ling

AU - Liu, Jing Yao

AU - Sun, Miao

AU - Liu, B. O.

AU - Li, Z. E.Sheng

PY - 2010/1/30

Y1 - 2010/1/30

N2 - The multiple-channel reactions SiH3 + SiH3CH 3 → products and SiH3 + SiH3(CH 3)2 → products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/631+G(d,p) level, and energetic information is further refined by the MC-QCISD method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) correction over the temperature range of 200-2400 K. The theoretical threeparameter expression k1(T) = 2.39 X 10 -23T4.01exp(-2768.72/T) and k2(T) = 9.67 X 1.0-27T4.92exp(-2165.15/T) (in unit of cm3 molecule-1 s-1) are given. Our calculations indicate that hydrogen abstraction channel from SiH group is the major channel because of the smaller barrier height among eight channels considered.

AB - The multiple-channel reactions SiH3 + SiH3CH 3 → products and SiH3 + SiH3(CH 3)2 → products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/631+G(d,p) level, and energetic information is further refined by the MC-QCISD method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) correction over the temperature range of 200-2400 K. The theoretical threeparameter expression k1(T) = 2.39 X 10 -23T4.01exp(-2768.72/T) and k2(T) = 9.67 X 1.0-27T4.92exp(-2165.15/T) (in unit of cm3 molecule-1 s-1) are given. Our calculations indicate that hydrogen abstraction channel from SiH group is the major channel because of the smaller barrier height among eight channels considered.

KW - Gas-phase reaction

KW - Rate constants

KW - Transition state

UR - https://www.scopus.com/pages/publications/76149098174

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DO - 10.1002/jcc.21326

M3 - Article

AN - SCOPUS:76149098174

SN - 0192-8651

VL - 31

SP - 403

EP - 411

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 2

ER -

Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH 2(CH3)2

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Theoretical study and rate constants calculation for the reactions of SiH₃ radical with SiH₃CH₃ and SiH ₂(CH₃)₂