transition state theory

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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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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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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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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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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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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