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Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory
Zhang Qingzhu,Wang Shapkun,Liu Chuanpu,Zhang Jiguo,Ru Miaoyan,Gu Yuezhu
Author NameAffiliation
Zhang Qingzhu School ofChemistry, State Key Laboratory ofCrystal Materials, Shandong University, Jinan 250100 
Wang Shapkun School ofChemistry, State Key Laboratory ofCrystal Materials, Shandong University, Jinan 250100 
Liu Chuanpu School ofChemistry, State Key Laboratory ofCrystal Materials, Shandong University, Jinan 250100 
Zhang Jiguo School ofChemistry, State Key Laboratory ofCrystal Materials, Shandong University, Jinan 250100 
Ru Miaoyan School ofChemistry, State Key Laboratory ofCrystal Materials, Shandong University, Jinan 250100 
Gu Yuezhu School ofChemistry, State Key Laboratory ofCrystal Materials, Shandong University, Jinan 250100 
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.
Key words:  Variational transition state, Potential surface, Tunneling effect, Rate constants
FundProject:
用变分过渡态理论对CH3SiH3+O反应体系的动力学研究
张庆竹,王少坤,刘传朴,张吉果,茹淼焱,顾月姝
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。
关键词:  变分过渡态  势能面  隧道效应  速率常数
DOI:10.1088/1674-0068/13/5/528-532
分类号: