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

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

1 Citation (Scopus)

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 ^-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.

Original language	English
Pages (from-to)	403-411
Number of pages	9
Journal	Journal of Computational Chemistry
Volume	31
Issue number	2
DOIs	https://doi.org/10.1002/jcc.21326
Publication status	Published - 30 Jan 2010
Externally published	Yes

Keywords

Gas-phase reaction
Rate constants
Transition state

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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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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

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SN - 0192-8651

VL - 31

SP - 403

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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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Keywords

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