| 用变分过渡态理论对CH3SiH3+O反应体系的动力学研究 |
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| 引用本文： | 张庆竹,王少坤,刘传朴,张吉果,茹淼焱,顾月姝.用变分过渡态理论对CH3SiH3+O反应体系的动力学研究[J].化学物理学报,2000,13(5):528-532. |
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| 作者姓名： | 张庆竹 王少坤 刘传朴 张吉果 茹淼焱 顾月姝 |
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| 作者单位： | 山东大学化学学院,晶体材料国家重点实验室,济南 |
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| 摘 要： | 用变分过渡态理论对ＣＨ３ＳｉＨ３与氧原子Ｏ的抽提反应进行了理论研究。利用从头算计算了反应体系的构型、振动频率和能量等信息，分析了此反应的反应机理；在２９８～１０００Ｋ计算了主要反应通道的速率常数。结果表明，在低温下，变分对于此反应影响较大，隧道效应较明显；计算得到的室温速率常数和实验符合很好。
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| 关 键 词： | 变分过渡态 速率常数 硅烷 氧 抽提反应 动力学 |
| 收稿时间： | 1999/12/1 0:00:00 |
Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory |
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| Zhang Qingzhu,Wang Shapkun,Liu Chuanpu,Zhang Jiguo,Ru Miaoyan and Gu Yuezhu.Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory[J].Chinese Journal of Chemical Physics,2000,13(5):528-532. |
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| Authors: | Zhang Qingzhu Wang Shapkun Liu Chuanpu Zhang Jiguo Ru Miaoyan and Gu Yuezhu |
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| Abstract: | The abstract reaction of CH3SiH3with O has been studied by using variational transition-state theory, which is based on the information on geometries, frequencies and energies calculated by ab initio a-long the minimumenergy path. The mechanismof thisreaction hasbeen revealed. The rate constantsof the main path were calculated for the temperature range 2981000K. The result indicates that the variational ef-fect on thisreaction isgreat andthe tunnelingeffect isveryobviousat lowertemperature. The rate constants calculated match well with the experiment. |
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| Keywords: | Variational transition state Potential surface Tunneling effect Rate constants |
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