丁酸甲酯单分子解离的非谐振效应（英文）
发布时间：2018-08-18 19:21
【摘要】：使用MP2/6-311++G(2d,2p)方法和基组,计算了丁酸甲酯单分子解离反应体系详细的势能面。应用RRKM理论,计算了在1000-5000 K的温度范围内的正则系综的速率常数。与此同时,在微正则系综下,我们计算了温度为1000-5000 K对应的能量从451.92到1519.52 k J?mol~(-1)的速率常数。计算结果表明反应通道2、4和5的非谐振效应比较明显。因此对于丁酸甲酯单分子解离反应体系来说其非谐振效应是不能忽视的。
[Abstract]:The potential energy surface of monolayer dissociation reaction system of methyl butyrate was calculated by using MP2/6-311 G (2dU 2p) method and base set. The rate constant of canonical ensemble in the temperature range of 1000-5000K is calculated by using RRKM theory. At the same time, we calculate the rate constants of the energy corresponding to the temperature of 1000-5000K from 451.92 to 1519.52 k Jnmol ~ (-1) under microcanonical ensemble. The results show that the non-resonance effects of reaction channels 2H4 and 5 are obvious. Therefore, the nonresonant effect of monolayer dissociation reaction of methyl butyrate can not be ignored.
【作者单位】： 大连海事大学轮机工程学院;台湾交通大学应用化学系;
【基金】：supported by the Major Research Plan of the National Natural Science Foundation of China(91441132) Fundamental Research Funds for the Central Universities,China(3132016127,3132016326)~~
【分类号】：O643.12
本文编号：2190437
[Abstract]:The potential energy surface of monolayer dissociation reaction system of methyl butyrate was calculated by using MP2/6-311 G (2dU 2p) method and base set. The rate constant of canonical ensemble in the temperature range of 1000-5000K is calculated by using RRKM theory. At the same time, we calculate the rate constants of the energy corresponding to the temperature of 1000-5000K from 451.92 to 1519.52 k Jnmol ~ (-1) under microcanonical ensemble. The results show that the non-resonance effects of reaction channels 2H4 and 5 are obvious. Therefore, the nonresonant effect of monolayer dissociation reaction of methyl butyrate can not be ignored.
【作者单位】： 大连海事大学轮机工程学院;台湾交通大学应用化学系;
【基金】：supported by the Major Research Plan of the National Natural Science Foundation of China(91441132) Fundamental Research Funds for the Central Universities,China(3132016127,3132016326)~~
【分类号】：O643.12
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