transition state theory

In Chapter 2, introduces elementary theory and quantum chemistry computation methods, which mainly contained the reaction surface, crossing rules of the potential energy surfaces, tradition transition state theory, spin-orbit coupling mechanism, rules for intersystem crossing and natural bond orbital theory.

第二章简要地介绍了量子化学计算方法，主要包括量子化学基本理论和反应势能面、势能面相交与不相交规则、过渡态理论和系间窜越的选择规则。

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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。

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Variational transition state theory for reaction rate of o (~ 3p)+ hi → oh+ I

变分过渡态理论对O（~3p）+HI→OH+I反应速率常数的研究

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The relationship between the aromatic transition state theory and Woodward-Hoffmann generalization are also discussed.

本文还讨论了芳香过渡态理论和woodward-Hoffmann定则的关系.

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Based on the theory of stochastic service system, this paper discusses state transition of logic ring stochastic model with priority queues.

借助随机服务系统理论，探讨带有优先队列逻辑环随机模型的状态转移有关问题。

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To preparation of CNFs with well defined structures, a proper reduction of the catalyst is very important. ( 5) The reaction scheme of CO disproportionation on iron catalyst is studied by using BOC and transition state theory.

适宜的还原条件对可控结构CNFs的合成具有重要作用。（5）通过BOC理论和过渡态理论计算，研究了Fe催化CO歧化制备CNFs的反应历程。

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The thermodynamic and kinetic studies have been carried out on the reaction of singlet CCl2 and ozone O3 at 200K-2000K, using statistic thermodynamics and Eyring transition state theory with Wigner correction on the basis of quantum chemistry.

在量化计算的基础上运用统计热力学和Wigner校正的Eyring过渡态理论研究了不同温度下单重态CCl2和臭氧O3反应的热力学及动力学性质。

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