...统过渡态理论(Conventional Transition State Theory)102.4.2 变分过渡态理论 ( Canonical Variational Transition State Theory )132.5 本章小结15第3章 计算方法163.1 基组的选择163.2 内禀反应坐标(Intrinsic Reaction Coordinate)183.3 隧道效应校正(Tunne...
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同时利用RRKM(Rice–Ramsperger–Kassel–Marcus)和变分过渡态理论(variational transition state theory)计算了在200K-3000K的温度范围内主要分支反应的反应速率常数。通过求解一维主方程计算了高压近似下和不同压强下的速率常数。
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改进的变分过渡态理论 ICVT
The rate constant of the reaction can be calculated from the MEP using variational transition state theory (VTST).
由所得的反应路径曲线，应用变分过渡态理论就可以算出反应速率常数。
参考来源 - 自由基反应的理论研究The rate constants are deduced using canonical variational transition-state theory(CVT)with small curvature tunneling corrections(SCT)over a wide temperature range 400～1200 K. The reaction rate expressions are K_H(T)= k(T)=(2.22×10~(-12))exp(-2011.15/T),K_(Cl)(T)=4.46×10~(-11)exp(-68.95/T),K_(OH)(T)= 1.97×10~(-12)exp(-1609.66/T)and k_(O(~3P))(T)=7.48×10~(-14)exp(-544.34/T),respectively.3.
使用小曲率隧道效应校正的变分过渡态理论研究了这些反应在400～1200 K范围内的反应动力学特性。 反应速率常数分别为k_H(T)=(2.22×10~(-12))exp(-2011.15/T)、k_(Cl)(T)=4.46×10~(-11)exp(-68.95/T)、k_(OH)(T)=1.97×10~(-12)exp(-1609.66/T)、k_O(~3p)(T)=7.48×10~(-14)exp(-544.34/T)。
参考来源 - 二噁英形成及降解过程中重要反应的理论研究·2,447,543篇论文数据，部分数据来源于NoteExpress
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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