Dual-level direct dynamics studies on the reactions of OH radicals with SiH3CH3 and SiH4

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

doi:10.1016/j.cplett.2005.05.032

Dual-level direct dynamics studies on the reactions of OH radicals with SiH₃CH₃ and SiH₄

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

^*Corresponding author for this work

Jilin University
Harbin University of Science and Technology

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

3 Citations (Scopus)

Abstract

The multiple-channel reaction SiH₃CH₃ + OH → products (R1) and the single-channel reaction SiH₄ + OH → SiH₃ + H₂O (R2) have been studied by the direct dynamics method at the QCISD(T)/6-311++G(3df,3pd)//BH&H-LYP/6-311G(d,p) level. The rate constants for those reactions are calculated by improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) contributions in a temperature range 200-3000 K. For reaction (R1), H-abstraction from the SiH₃ group is the major channel. Since methyl substitution increases the reactivity of Si-H bond in silane, the rate constants of (R1) are larger than those of (R2) over the whole temperature region.

Original language	English
Pages (from-to)	355-361
Number of pages	7
Journal	Chemical Physics Letters
Volume	409
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.05.032
Publication status	Published - 30 Jun 2005
Externally published	Yes

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10.1016/j.cplett.2005.05.032

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@article{f88e705fa16440d0aadd9ab5dc8d1606,

title = "Dual-level direct dynamics studies on the reactions of OH radicals with SiH3CH3 and SiH4",

abstract = "The multiple-channel reaction SiH3CH3 + OH → products (R1) and the single-channel reaction SiH4 + OH → SiH3 + H2O (R2) have been studied by the direct dynamics method at the QCISD(T)/6-311++G(3df,3pd)//BH\&H-LYP/6-311G(d,p) level. The rate constants for those reactions are calculated by improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) contributions in a temperature range 200-3000 K. For reaction (R1), H-abstraction from the SiH3 group is the major channel. Since methyl substitution increases the reactivity of Si-H bond in silane, the rate constants of (R1) are larger than those of (R2) over the whole temperature region.",

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

year = "2005",

month = jun,

day = "30",

doi = "10.1016/j.cplett.2005.05.032",

language = "English",

volume = "409",

pages = "355--361",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "4-6",

}

TY - JOUR

T1 - Dual-level direct dynamics studies on the reactions of OH radicals with SiH3CH3 and SiH4

AU - Zhang, Hui

AU - Li, Ze Sheng

AU - Wu, Jia Yan

AU - Liu, Jing Yao

AU - Sheng, Li

AU - Sun, Chia Chung

PY - 2005/6/30

Y1 - 2005/6/30

N2 - The multiple-channel reaction SiH3CH3 + OH → products (R1) and the single-channel reaction SiH4 + OH → SiH3 + H2O (R2) have been studied by the direct dynamics method at the QCISD(T)/6-311++G(3df,3pd)//BH&H-LYP/6-311G(d,p) level. The rate constants for those reactions are calculated by improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) contributions in a temperature range 200-3000 K. For reaction (R1), H-abstraction from the SiH3 group is the major channel. Since methyl substitution increases the reactivity of Si-H bond in silane, the rate constants of (R1) are larger than those of (R2) over the whole temperature region.

AB - The multiple-channel reaction SiH3CH3 + OH → products (R1) and the single-channel reaction SiH4 + OH → SiH3 + H2O (R2) have been studied by the direct dynamics method at the QCISD(T)/6-311++G(3df,3pd)//BH&H-LYP/6-311G(d,p) level. The rate constants for those reactions are calculated by improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) contributions in a temperature range 200-3000 K. For reaction (R1), H-abstraction from the SiH3 group is the major channel. Since methyl substitution increases the reactivity of Si-H bond in silane, the rate constants of (R1) are larger than those of (R2) over the whole temperature region.

UR - https://www.scopus.com/pages/publications/20444507568

U2 - 10.1016/j.cplett.2005.05.032

DO - 10.1016/j.cplett.2005.05.032

M3 - Article

AN - SCOPUS:20444507568

SN - 0009-2614

VL - 409

SP - 355

EP - 361

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Dual-level direct dynamics studies on the reactions of OH radicals with SiH₃CH₃ and SiH₄

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