With the combination of the DFT results and statistic thermodynamic formulism as well as the transition state theory the reaction constants for all the elementary reactions are estimated .

将计算结果和统计热力学公式以及 过渡 态 理论相结合，估算了反应条件下所有基元反应的速率常数。

Using unified statistical theory ( UST ) and microcanonical variational transition state theory rate constants were calculated . The thermal rate constants from 300K to 1500K are in excellent agreement with the experiment results .

采用统一统计理论计算了300K～1500K的共线型反应的速率常数，由微正则变分 过渡 态 计算了热反应的速率常数，得到与实验一致的结果。

In this paper the rate constant and equilibrium constant of the crack reaction of methyl silicane were obtained with the transition state theory and quantum chemistry calculation .

本文采用 过渡 态 理论和量子化学计算方法，首次计算得到了甲硅烷裂解反应的速率常数和平衡常数，并对结果进行了讨论。

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 reaction rate constants have been calculated according to conventional transition state theory variational transition state theory and tunneling corrections respectively .

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 rate coefficients of the rate-determining step of all the reaction channels have also been calculated using statistic thermodynamics and conventional transition state theory at 298 K.

同时利用传统的 过渡 态 理论，计算了各反应通道在298K时，速控步骤的反应速率常数k（T）。

However for decades much practice shows that the transition state theory often biases with the experimental facts even in orders of magnitude .

然而数十年来的研究表明，传统 过渡 态 理论与实验观测的速率往往有较大偏差，有时甚至产生数量级的差别。

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。

The results show that the single-atom model is in good agreement with experimental data while the transition state theory has large deviation .

结果表明单原子模型与实验数据符合较好，而 过渡 态 理论则存在较大偏差。

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。

The rate constant was derived by application of transition state theory and compared with the data of reference . The results show that quantum chemistry is an effective method to study the reaction mechanism of trace elements and gas during coal combustion .

采用经典 过渡 态 理论计算反应速率常数，并与文献数据进行比较，结果比较吻合，表明量子化学是研究汞等痕量元素与气体反应的机理和动力学、热力学参数的一种有效手段。

The potential energy surface & the physical model of the transition state theory

势能面& 过渡 状态 理论的物理模型

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。

Variational Transition State Theory Studies on the Systems OCS CO_2 and CS_2

变分 过渡 态 理论对OCS、CO2、CS2体系的研究

The first chapter describes the significance of alkane activation and transition metal organic chemistry . The second chapter provides an overview of the potential energy surface transition state theory density functional theory and natural bond orbital theory .

第一章介绍了烷烃活化的意义和过渡金属有机化学，第二章概述了势能面、 过渡 态 理论、密度泛函理论和自然价键轨道理论。

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。

The aromatic transition state theory and it 's simple treating pericyclic reaction

芳香 过渡 态 理论及其对周环反应的简化处理

The dissolution rate equations of quartz based on the transition state theory and surface reaction models are also introduced in the paper .

最后，介绍了在 过渡 态 理论和表面反应模型基础上建立的石英溶解速率方程。

Energies of some optical transitions and the charge transfer transition are calculated based on the transition state theory .

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。

Finally the thermodynamic and kinetic parameters have been investigated based on the statistical thermodynamics and transition state theory .

基于统计热力学方法和 Eyring的绝对反应速率 理论求得该反应的热力学和动力学参数。

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。

Summary of Application And Evolution of the Transition State Theory

过渡 状态 理论的发展及应用综述

This essay has dicused about the physical model of the potential energy surface of the transition state theory in relation detail .

本文较详细地讨论了 过渡 状态的势能面物理 模型。

The reaction mechanism of8-dimethyl-7-methoxy-5-ethenyl-nonanenitrile oxide cycloaddition has been studied with the molecular orbital AM1 method and transition state theory .

用 过渡 态 理论和AM1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。

Besides we used the classic transition state theory to calculate the rate constants of the seven channels . Compared with the experimental values the results show that the rate constants are in good agreement with experimental data .

同时，用经典 过渡 态 理论计算了7条反应通道的速率常数，并与已有的实验数据进行比较，发现计算所得的反应速率常数与实验数据吻合较好。

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。

The mechanisms and rate constants of four hydrogen abstraction reactions of with CHa H O 3P w_1493 and OH are investigated by using ab initio molecular orbital theory and the variational transition state theory .

用从头算方法和变分 过渡 态 理论研究了CH2O和CH3、H、O~3Pw_1532、OH等自由基吸氢反应的反应机理和速率常数。

According to the Arrhenius formula and the transition state theory some thermokinetic functions concerned can be calculated . According to the results obtained the growth and metabolism processes of the two strains of petroleum bacteria were analysed from the thermodynamics point of view .

按阿仑尼乌斯公式和 过渡 态 理论计算得到有关热动力学函数，并根据所得结果对两种石油菌的生长代谢过程进行了热动力学分析。

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。

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