Yang Yong, Zhang Weijun, Gao Xiaoming, Pei Shixing, Shao Jie, Huang Wei, Qu Jun, Liu Anling. Theoretical Study on the Reaction Mechanism of SiH3+O(3P)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 740-744. doi: 10.1088/1674-0068/18/5/740-744
Citation: Yang Yong, Zhang Weijun, Gao Xiaoming, Pei Shixing, Shao Jie, Huang Wei, Qu Jun, Liu Anling. Theoretical Study on the Reaction Mechanism of SiH3+O(3P)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 740-744. doi: 10.1088/1674-0068/18/5/740-744

Theoretical Study on the Reaction Mechanism of SiH3+O(3P)

doi: 10.1088/1674-0068/18/5/740-744
Funds:  Project supported by the National Natural Science Foundation of China (20477043) and CAS Knowledge Creative Program (KJCX2-SW-H08).
  • Received Date: 2004-04-29
  • 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).
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Theoretical Study on the Reaction Mechanism of SiH3+O(3P)

doi: 10.1088/1674-0068/18/5/740-744
Funds:  Project supported by the National Natural Science Foundation of China (20477043) and CAS Knowledge Creative Program (KJCX2-SW-H08).

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).

Yang Yong, Zhang Weijun, Gao Xiaoming, Pei Shixing, Shao Jie, Huang Wei, Qu Jun, Liu Anling. Theoretical Study on the Reaction Mechanism of SiH3+O(3P)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 740-744. doi: 10.1088/1674-0068/18/5/740-744
Citation: Yang Yong, Zhang Weijun, Gao Xiaoming, Pei Shixing, Shao Jie, Huang Wei, Qu Jun, Liu Anling. Theoretical Study on the Reaction Mechanism of SiH3+O(3P)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 740-744. doi: 10.1088/1674-0068/18/5/740-744

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