transition state

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。

Test the transition-state flag.

测试转换状态码.

With the improved Genetic Algorithm, an all-neighbor estimation algorithm with and without the target state transition probability is designed.

利用改进的遗传算法，设计了有状态转移先验知识和无状态转移先验知识情况下的多目标全邻状态估计算法。

The present status of the theoretical study of intermediate, transition state and reaction path of organic reaction

有机化学反应中间体、过渡态及反应途径的理论研究现状

One of the greatest difficulties for embodied beings is the transition state of consciousness you call death.

对于一个身处肉体中的存有来说，最大的困难之一就是：你们称之为死亡的意识的过渡状态。

Specifies the extended-key flag, event-injected flag, context code, and transition-state flag.

指定扩大键标志, 事件注入标志, 上下文代码, 转换状况码.

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。

After it was mixed with epoxy resin, transition state was formed first. Then they got on with opening ring reactions according to bimolecular nucleophilic substitution mechanism ( S N2).

它与环氧树脂混合后首先形成过渡状态，然后按双分子亲核取代（SN2）机理进行开环反应。

The secretary of state during the Nixon-Ford transition did not wish to push the proposals through.

尼克松-福特过渡时期的国务卿不希望推动那些提案得到通过。

You have entered a transition state of consciousness.

此时你就已经进入了一个“意识的过渡状态”。

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。

Impaired glucose tolerance ( IGT ) is a transition state between being healthy and having diabetes.

葡萄糖耐量减低 ( IGT ) 是健康状态与糖尿病中间的过渡阶段.

The Asp 125 plays an important role in the stabilization of the transition state via electrostatic interaction.

Asp125通过静电相互作用在稳定过渡态方面起到重要作用.

Through analyzing the denationalization process of developed country and country in transition, we can establish a theoretical framework to analyze the variables influencing the denationalization of state-owned assets with the basic theory of welfare economics.

通过对发达国家与转型国家私有化过程的分析，运用福利经济学的基本理论，可以建立一个分析国有资产私有化影响因素的理论框架。

If the phase change, while the amplitude is almost constant, tidal water level response to meet the transition state.

若相位变化，而振幅几乎不变，井水位潮汐响应满足过渡状态。

Using this method the reaction potential energy surface of other stationary points were optimized geometries, has been the result of a transition state and one intermediate.

运用这种计算方法对反应势能面上其它驻点进行几何构型优化，得到了的一个过渡态结果和一个中间体。

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.

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

The results obtained show that these compounds undergo unimolecular first-order pyrolytic reaction via a six-center cyclic transition state. This kind of the reaction is controlled by migrating of the atom H 17 with positive charge.

结果表明反应是一个H17带正电迁移引发的途经六元环过渡态的单分子热消除反应。

Lattice QCD calculations predict a phase transition from hadronic matter to a de-confined, locally thermalized Quark-Gluon Plasma ( QGP) state at high temperature and small baryon density.

格点量子色动力学预言，在高温高密的条件下有可能发生从强子相到退禁闭的局域热化的夸克胶子等离子体（QGP）相的跃迁。

He will remain head of state during the period of transition to democracy.

在向民主过渡的时期他将依然是国家首脑。

The result shows that the transition state of the rearrangement reaction has a three-membered ring structure.

结果表明，该重排反应经过一个三元环过渡态。

Modified CNDO/ 2 calculations were performed for the reaction mechanism of photocatalyzed double bond isomerization of olefins with pentacarbonyl iron. The theoretical investigation was based on the calculation results of reaction potential surface. activition energy and transition state.

用CNDO／2方法，计算了用五羰铁络合物，在光照下催化烯丙基苯类化合物双键异构化反应过程中的位能面及活化能，确定了反应机理。

In transition state, the coarseness of the wall of the tube act differently on the working fluids.

过渡区时壁面粗糙度对不同工质的影响不同。

Reactive Dynamics of Transition State of Si_4 and Si_3

Si4过渡态与Si3反应的分子动力学

The rate constants of reaction from 50 to 1500K ware obtained by means of absolutely reaction rate theory using the acquired reaction activate energies and the partition functions of transition state and reactant complex in different temperatures.

运用求得的反应活化能，以及不同温度下过渡态和反应络合物的配分函数，借助绝对反应速率理论求得501500K的反应速率常数。

If a relationship that is important to you suddenly ends the perceptual markers of that relationship disappear, and you enter the transition state of consciousness.

如果一段对你很重要的人际关系突然结束了，那么那段关系的“感知的标记”就消失了，然后你就进入了“意识的过渡状态”。

The imaginary vibration model of transition state is studied chiefly, and points to reactant and product, and illuminates that stationary points locate the right reaction channel.

重点研究了过渡态的虚振动模式，它指向反应物和产物，说明这些驻点均位于正确的反应途径上。

All above results show that the reaction experiences the six-member ring transition state with two-step path.

这表明该反应主要经历六元环过渡态的两步反应历程.

Every transition state is confirmed by the numbers of virtual frequency and the intrinsic reaction coordinate ( IRC) paths.

通过振动分析的虚频数和内禀反应坐标（IRC）计算，确认了反应涉及的每一个过渡态。