【摘 要】
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The potential energy surface for the reaction of C2H3+O2 has been studied using CCSD(T)/CBS method.The stationary points on the potential energy surface wer
【机 构】
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College of Chemistry,Sichuan University,Chengdu 610064,P.R.China
论文部分内容阅读
The potential energy surface for the reaction of C2H3+O2 has been studied using CCSD(T)/CBS method.The stationary points on the potential energy surface were located at B3LYP//6-311++G(d,p)level of theory.VRC-TST method is used to calculate the high-pressure limit rate constant of pressure independent reaction channels.RRKM-based master equation is used to calculate the pressure dependent rate constant and predict branching ratios of these channels.The computed rate constants are in good agreement with the experiment data in literature[1].The product distribution analysis shows that CHO+CH2O are the major products at low temperature,as temperature rise C2H3O+O channel becomes more important; at very high temperature the reaction producing C2H2+O2H becomes competitive.
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