Based on canonical variational transition state theory ( CVT ) and improved canonical variational transition state theory ( ICVT ), each reaction rate constants are calculated. 用变分过渡态理论(CVT)和改进的变分过渡态理论(ICVT),计算了这四个反应的速率常数。
Three statistical treatments of transition state theory including conventional, microcanonical variational, and canonical variational transition state theory are given. 本文给出了传统过渡态理论、微正则变分过渡态理论和正则变分过渡态理论的三种统计处理方法。
On the basis of the ab initio data, the rate constants for each channel were evaluated using canonical variational transition state theory ( CVT ) with the small-curvature tunneling correction ( SCT ) method over the wide temperature range. 在从头算的基础上,用变分过渡态理论(CVT)加小曲率隧道效应(SCT)研究了各反应较宽温度范围内的速率常数。
The rate constants for the title reaction are calculated by canonical variational transition state theory ( CVT ) with small-curvature tunneling ( SCT ) correction in the temperature range 200 K ~ 2 000 K. 利用正则变分过渡态理论,结合小曲率隧道效应校正(CVT/SCT)方法计算了该反应的两个可行的反应通道在200K~2000K温度范围内的速率常数。
On this basis, the dynamical properties along the reaction path and CVT ( canonical variational theory ) rate constants with correction of tunneling effect are investigated by reaction path Hamiltonian theory and variational transition state theory. 在此基础上,计算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,并进行隧道效应校正。