变分过渡态理论 Canonical Variational Transition State Theory ; Variational Transition State Theory
改进的变分过渡态理论 ICVT
用传统过渡态理论和变分过渡态理论及相关的隧道效应校正计算了反应的速率常数。
The theoretical rate constants in the conventional transition state theory and the variational transition state theory with correction of tunneling effect were calculated.
根据传统过渡态理论、变分过渡态理论及相应的隧道效应校正，计算了本重排反应的反应速率常数。
The reaction rate constants have been calculated according to conventional transition state theory, variational transition state theory and tunneling corrections respectively.
在此基础上，计算了控制步骤的反应途径，沿反应途径的动态学性质和正则变分过渡态理论的速率常数。
On this basis, the reaction path, the dynamical properties along the reaction path and CVT (canonical variational theory) rate constants of the controlling step were investigated.
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