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以氟代乙炔的氢迁移反应为例,计算了隧道效应、曲率因子和转O系综单分子反应速率常数的影响.结果表明,在低能区域,隧道效应和曲率因子对反应速率有较大影响,均使反应速率增加,而在高能区域作用不明显.与此同时还研究了不同对称态下的反应速率常数,结果表明,本例中的两对称态(A′态和A″态)的反应速率常数在能量较低时差异较大,随能量升高,两者趋于相等.
Taking the hydrogen migration reaction of fluoroacetylene as an example, the tunneling effect, curvature factor and the rate constant of O-transformant reaction have been calculated. The results show that the tunneling and curvature factors have a great influence on the reaction rate in the low-energy region , Both of which increase the reaction rate and do not play an obvious role in the high-energy region, and at the same time study the reaction rate constants under different symmetry states. The results show that the two symmetry states (A ’state and A’ state) The reaction rate constant is quite different when the energy is lower. As the energy increases, the two tend to be equal.