用过渡态理论计算了部分光学跃迁和电荷转移跃迁的能量。
Energies of some optical transitions and the charge transfer transition are calculated based on the transition state theory.
利用经典过渡态理论，考虑量子化矫正，计算了反应的速率常数。
Considering the quantum correction, the reaction rate constants were calculated using classical transition state theory.
本文从量子反应碰撞理论的观点出发，探讨了过渡态理论的量子力学基础。
The quantum mechanical foundation of transition-state theory is studied from the viewpoint of reactive collision theory.
本课程使用高斯的目的，是除了热化学计算，更好了解化学反应和过渡态理论。
The objective of using Gaussian in this course is to understand better chemical reactions and transition state theory, in addition to the computations of thermochemistry.
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.
然后采用传统过渡态理论计算了在300 ~ 2100k温度范围内的反应速率常数。
The rate constants within the temperature range from 300-2100k are calculated using conventional transition state theory.
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.
由化学热力学原理探讨了物质稳定性的概念，并根据过渡态理论分析了物质的稳定性和反应活性的关系。
The conception of the stability of substance is discussed on the base of essential principle in chemical thermodynamics.
用过渡态理论和AM 1方法，对8-二甲基- 7-甲氧基- 5 -烯-壬腈氧化物分子内环加成反应机理进行了研究。
The reaction mechanism of 8-dimethyl-7-methoxy-5-ethenyl-nonanenitrile oxide cycloaddition has been studied with the molecular orbital AM1 method and transition state theory.
基于量子化学过渡态理论，确定了基元反应，并给出其动力参数的求解过程，提出了采用量子化学理论研究痕量元素反应机理的重点和方向。
The fundamental elements reaction has been determined on the basis of transition state theory in the quantum chemistry, and the resolving process of its kinetic parameters…
基于量子化学过渡态理论，确定了基元反应，并给出其动力参数的求解过程，提出了采用量子化学理论研究痕量元素反应机理的重点和方向。
The fundamental elements reaction has been determined on the basis of transition state theory in the quantum chemistry, and the resolving process of its kinetic parameters…
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