| Theoretical Studies on the Abstraction Reaction of Atomic O（^3p） with Si2H6 |
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| 引用本文： | QingZhuZHANG ChunShengWANG 等. Theoretical Studies on the Abstraction Reaction of Atomic O（^3p） with Si2H6[J]. 中国化学快报, 2002, 13(7): 662-665 |
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| 作者姓名： | QingZhuZHANG ChunShengWANG 等 |
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| 作者单位： | SchoolofCemistryandChemicalEngineering,ShandongUniversity,Jinan250100 |
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| 基金项目： | The authors thank Professor Donald G. Truhlar for providing the POLYRATE 7.8 program，This work is supported by the Research Fund for the Doctoral Program of Higher Education of China. |
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| 摘 要： | The hydrogen abstraction reaction of O(^3P) with Si2H6 has been studied theoretially. Two transition states of ^3A″ and ^3A′ symmetries have been located for this abstraction reaction. Geometries have been optimized at the UMP2 leve with 6-311G (d) basis set. G3MP2 has been used for the final single-point energy calculation. The rate constants have been calculated over a wide temperature range of 200-3000K using canonical variational transition-state sheory (CVT) with small curvature tunneling effect(SCT). The calculated CVT/SCT rate constants match well with the experimental value.
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| 关 键 词： | 夺氢反应 六氢化二硅 原子氧 从头计算法 乙硅烷 |
Theoretical Studies on the Abstraction Reaction of Atomic O (3p) with Si2H6 |
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| Qing Zhu ZHANG,Chun Sheng WANG,Shao Kun WANG,Yue Shu GU. Theoretical Studies on the Abstraction Reaction of Atomic O (3p) with Si2H6[J]. Chinese Chemical Letters, 2002, 13(7): 662-665 |
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| Authors: | Qing Zhu ZHANG Chun Sheng WANG Shao Kun WANG Yue Shu GU |
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| Abstract: | ion reaction of O (3P) with Si2H6 has been studied theoretically. Two transition states of 3A and 3A symmetries have been located for this abstraction reaction. Geometries have been optimized at the UMP2 level with 6-311G+(d) basis set. G3MP2 has been used for the final single-point energy calculation. 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. |
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| Keywords: | O (3P) disilane ab initio calculation variational transition state rate constants. |
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