过渡态理论

A model for computing the electric field dependent rate constants of gas-phase intramolecular electron transfer reactions by classical path method has been proposed within the activated-complex framework.

用经典轨迹方法，在过渡态理论框架下，提出外电场中气相分子内电子转移反应的速率常数计算模型，并用电子定域初始猜测诱导UHF-SCF技巧实现了两电子定域准透热态的分离。

The statistical thermodynamics and Eyring transition state theory with Wigner correction were used to study the thermodynamic and kinetic characters of this reaction.

用经Wigner校正的Eyring过渡态理论研究了不同温度下该反应的热力学和动力学性质。

The statistical thermodynamics and Eyring transition state theory with Wigner correction are used to study the thermodynamic and kinetic characters of this reaction from 100 K to 2050 K.

采用经Wigner校正的Eyring过渡态理论和热力学方法，研究了该反应通道的热力学及动力学性质。

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.

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。

Kinetics theories: Know the theoretical model, solution, main conclusion, virtue and disadvantage of simple collision theory, transition state theory and unimolecular reaction theory.

了解简单碰撞理论、过渡态理论、单分子反应的理论模型、处理方法、主要结论和优缺点。

The factors A and the rate constants are given at temperature range of 200-1200 K.The results in-dicate that the loss of aβ-hydrogen from 2-hydroxyethyl radical to yield vinyl alcohol and that a 1,3-hydrogen shift to form ethoxy radical have close A factors and rate constants.

用量子化学结果和Eyring过渡态理论计算了200－1200K温度范围内，标题反应的A因子和速度常数，结果表明，2－羟乙基脱去β－H生成乙烯醇与其经［1，3］重排生成乙氧基有相近的A因子和速度常数，且常温下速度较慢，反应难以进行。

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 and rules for intersystem crossing.

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。

In Chapter 2, simply introduced elementary theory, mainly contained the reaction surface, crossing rules of the potential energy surfaces, tradition transition state theory, spin-orbit coupling mechanismand rules for intersystem crossing.

第二章简要介绍了基本理论，主要包括反应势能面、势能面相与不相交规则、过渡态理论、自旋-轨道偶合机制和系间窜越的选择规则。

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。

Furthermore, the effects of ligands, metal and reaction time on the reaction were also researched, and the process of new ligand-metal catalysis for Diels-Alder reaction was also analyzed according to Evans" square planar mode and Corey"s tetrahedral manner.

我们对影响配体对映选择性能的各种因素，如配体结构、金属离子、反应时间等进行了研究，而且根据Evans的平面四方形模式与Corey的四面体过渡态理论为新配体—金属配合物催化的该反应提出了可能的反应机理，并对产物的优势构型作了理论分析。

As she looked at Warrington's manly face, and dark, melancholy eyes, she had settled in her mind that he must have been the victim of an unhappy attachment.

每逢看到沃林顿那刚毅的脸，那乌黑、忧郁的眼睛，她便会相信，他一定作过不幸的爱情的受害者。

Maybe they'll disappear into a pothole.

也许他们将在壶穴里消失