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Theoretical Study on the Reaction Mechanism of SiH3+O(3P)
Yang Yong*,Zhang Weijun,Gao Xiaoming,Pei Shixing,Shao Jie,Huang Wei,Qu Jun,Liu Anling
Author NameAffiliationE-mail
Yang Yong* Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031 yongyang@aiofm.ac.cn 
Zhang Weijun Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Gao Xiaoming Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Pei Shixing Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Shao Jie Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Huang Wei Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Qu Jun Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Liu Anling Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Abstract:
The reaction for SiH3+O(3P) was studied by ab initio method. The geometries of the reactants, intermediates, transition states and products were optimized at MP2/6-311+G(d,p) level. The single point calculations for all the stationary points were carried out at the QCISD(T) /6-311+G(d,p) level using the MP2/6-311+G(d,p) optimized geometries. The results of the theoretical study indicate that the major pathway is the SiH3+O(3P)→IM1→TS3→IM2→TS8→HOSi+H2. The other minor products include the HSiOH+H, H2SiO+H and HSiO+H2. Furthermore, the products HOSi, HSiO and HSiOH(cis) can undergo dissociation into the product SiO. In addition, the calculations provide a possible interpretation for disagreement about the mechanism of the reaction SiH4+O(3P). It suggests that the products HSiOH, H2SiO and SiO observed by Withnall and Andrews are produced from the secondary reaction SiH3+O(3P) and not from the reaction SiH4+O(3P).
Key words:  ab initio, SiH3, O(3P), Transition state
FundProject:
SiH3+O(3P)反应机理的理论研究
杨颙*,张为俊,高晓明,裴世鑫,邵杰,黄伟,屈军,刘安玲
摘要:
利用ab initio方法对SiH3+O(3P)反应进行了理论研究,在MP2/6-311+G(d,p)水平上优化得到了反应途径上的反应物、中间体、过渡态和产物的几何构型,并在QCISD(T)/6-311+G(d,p)水平上进行单点能计算.计算结果表明, SiH3+O(3P)→IM1→TS3→IM2→TS8→HOSi+H2为主反应通道,其他可能存在的次要产物有HSiOH+H、 H2SiO+H和HSiO+H2.HOSi、 HSiO和HSiOH(cis)还可能进一步解离生成SiO.另外,计算结果对SiH4+O(3P)反应机理中存在的争议给出了可能的解释,认为Withnall等人在实验中观察到的产物HSiOH、 H2SiO和SiO并不是SiH4+O(3P)反应的直接产物,而是来自副反应SiH3+O(3P).
关键词:  从头计算法  SiH3  O(3P)  过渡态
DOI:10.1088/1674-0068/18/5/740-744
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