Ab initio and kinetic calculation for the abstraction reaction of atomic O (3P) with Si2H6

被引：4
|
作者：
Zhang, QZ [1 ]
Wang, SK [1 ]
Zhou, JH [1 ]
Gu, YS [1 ]
机构：
[1] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 354卷 / 3-4期
基金：
高等学校博士学科点专项科研基金;
关键词：
D O I：
10.1016/S0009-2614(02)00118-5
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The hydrogen abstraction reaction of 0 (P-3) with Si(2)Hb(6) has been studied theoretically for the first time. Two transition states of (3)A" and (3)A' symmetries have been located for this abstraction reaction. Geometries have been optimized at the MP2 level with 6-311G+(d) basis set. A modified G3MP2 method has been used for the final single-point energy calculation. Based on the ab initio data, the rate constants have been calculated over a wide temperature range of 200-3000 K using canonical variational transition state theory (CVT) with small curvature tunneling effect (SCT). The calculated CVT/SCT rate constants match well with the experimental value. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：291 / 297
页数：7
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