Mechanism Study of the Reaction Cl+SiH4 by Means of Direct Dynamic Methods

ZHANG Hui; LI Yue; LIU Yang

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Mechanism Study of the Reaction Cl+SiH4 by Means of Direct Dynamic Methods

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- Mechanism Study of the Reaction Cl+SiH4 by Means of Direct Dynamic Methods
- Vol. 16, Issue 5, Pages: 81-84(2011)
- 作者机构：
  
  哈尔滨理工大学化学与环境工程学院
- 作者简介：
- 基金信息：
- DOI：
  CLC： O643.12
- Published：2011
- 稿件说明：
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ZHANG Hui, LI Yue, LIU Yang. Mechanism Study of the Reaction Cl+SiH4 by Means of Direct Dynamic Methods[J]. 2011, 16(5): 81-84.
DOI：

ZHANG Hui, LI Yue, LIU Yang. Mechanism Study of the Reaction Cl+SiH4 by Means of Direct Dynamic Methods[J]. 2011, 16(5): 81-84. DOI：

摘要

为了研究Cl+SiH4多通道反应体系的反应机理

采用直接动力学方法

对Cl+SiH4进行了理论研究.在MP2/6-311+G(d

p)水平下优化了稳定点几何构型

进行了简谐振动频率分析.利用内禀反应坐标理论得到了反应的最小能量路径(MEP)

能量信息的进一步确认在QCISD(T)/6-311+G(d

p)水平下完成.利用正则变分过渡态理论

结合小曲率隧道效应校正(CVT/SCT)方法

计算了该反应的两个可行的反应通道在295～2 000K温度范围内的速率常数.在整个反应区间内

生成HCl的反应通道是主要反应通道

生成SiH3Cl的反应通道始终是次要反应通道

理论计算得到的该反应总包反应速率常数与实验值符合得很好.

Abstract

In order to study the mechanism of the multi-channel reaction Cl+SiH4

theoretical investigations on the reaction Cl+SiH4 are completed by means of direct dynamic methods.Geometries are optimized at the MP2/6-311+G(d

p) level

and the harmonic vibration frequencies are calculated at the same level.The minimum energy path(MEP) is obtained by the intrinsic reaction coordinate(IRC) theory

and energetic information is further refined by the QCISD(T) method.The rate constants for the title reaction are...

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Related Author

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Related Institution

Institute of Petrochemistry,Heilongjiang Academy of Science

School of Chemical Engineering, University of Science and Technology LiaoNing

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