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SiH3+O(^3P)反应机理的理论研究 被引量:2

Theoretical Study on the Reaction Mechanism of SiH3+O(3P)
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摘要 利用abinitio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). 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).
出处 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2005年第5期740-744,共5页 化学物理学报(英文)
基金 ProjectsupportedbytheNationalNaturalScienceFoundationofChina(20477043)andCASKnowledgeCreativeProgram(KJCX2-SW-H08).
关键词 从头计算法 SiH3 O(^3P) 过渡态 ab initio, SiH3, O( ^3p), Transition state
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