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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。
Using the MP2 / 6-311 ++ G (2d, 2p) method and the basis set, the detailed potential energy surface of the methyl butyrate single molecule dissociation reaction system was calculated. Using RRKM theory, the rate constant of regular ensemble in the temperature range of 1000-5000 K was calculated. In the meantime, under the canonical ensemble, we calculated the rate constants of energies corresponding to 1000-5000 K from 451.92 to 1519.52 kJ? Mol ~ (-1). The calculation results show that the non-resonant effects of reaction channels 2, 4 and 5 are obvious. Therefore, the non-resonant effect of methyl butyrate single molecule dissociation reaction system can not be ignored.