And probable reaction transition state has been supposed.
同时据此提出了可能的反应过渡态。
As we said at the beginning of this message, you are entering a critical transition state.
如我们在这次信息开始时所说的那样，你们正在进入一个关键性的过渡状态。
The three-member ring structure transition region and structure transition state were found out.
得到了各反应通道的结构过渡区和结构过渡态。
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 transition state structures were further confirmed by calculating the analytical force constant matrix.
对过渡态结构都用分析力常数矩阵计算进行了确证。
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。
The geometries, relative energies, and activation energy of the tautomer and transition state were determined.
确定了互变异构体及过渡态的几何构型、相对能量和活化能。
Considering the quantum correction, the reaction rate constants were calculated using classical transition state theory.
利用经典过渡态理论，考虑量子化矫正，计算了反应的速率常数。
The rate constants within the temperature range from 300-2100k are calculated using conventional transition state theory.
然后采用传统过渡态理论计算了在300 ~ 2100k温度范围内的反应速率常数。
The activated complex as a transition state in the chemical kinetic processes is actually at a nonequilibrium steady state.
作为化学反应动力学过程过渡状态的活化给合物，实际上处于非平衡定态。
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。
The obtained results show the isomerization reaction first forms a four membered ring transition state and then the product is got.
研究结果表明该异构化反应先形成一个四元环过渡态而后转变为产物。
The transition state plays an important role in mechanism research of chemical reactions, but it is hard to determine experimentally.
化学反应过渡态结构对化学反应机理的研究有重要作用，但实验上无法直接得到。
The result shows that the transition state of the rearrangement reaction is a three-member ring structure external the molecular plane.
结果发现，该重排反应经过一个面外三元环过渡态。
The equilibrium states and the transition state have been verified according to the number of imaginary frequency through vibrational analysis.
通过振动分析对平衡态和过渡态进行了验证，并得到了零点能。
As we said at the beginning of this message, you are entering a critical transition state. For those unfamiliar with our previous message entitled.
就像我们在这则讯息最开始所说的，你们正进入一种关键的转变阶段。对于那些不熟悉我们以前主题为《意识的过渡状态》。
The vibrational frequencies and vibrational modes of reactants, precursor complexes, transition state, successor complex and product were analyzed.
分析了反应物，前驱配合物，过渡态，后继配合物和产物的振动频率及振动模式。
From the Angle of physical organic Chemistry, the transition state of chemical reactions has been studied in chemical reaction rate and isotope effect.
本文从物理有机化学的角度，从化学反应速度和同位素效应二方面对化学反应中的过渡状态问题进行探讨。
Glyphosate, as a transition state inhibitor of EPSP synthase, inhibit the canalization of the enzyme as an EPSP synthase·EPSP·glyphosate ternary complex.
草甘膦与EPSP合成酶、EPSP形成三元复合物而阻断了EPSP合成酶的催化作用；
According be the geometries of transition state and product, it can be concluded that NH_2 ~ - attacks ethylene oxide along the direction of the bent bond approximately.
由过渡态和产物的几何构型得出NH_2 ~-基本上沿环氧乙烷的“弯键”方向进攻。
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。
The theoretical rate constants in the conventional transition state theory and the variational transition state theory with correction of tunneling effect were calculated.
用传统过渡态理论和变分过渡态理论及相关的隧道效应校正计算了反应的速率常数。
It has been found that there are more than one reaction pathway and more than one transition state determined by linear reaction coordinate between one reactant and one product.
研究中发现在反应物和产物的构型确定后，用线性反应坐标构造的反应途径和过渡态的构型不是唯一的。
This article discusses the femto-chemistry, because it involves femtosecond laser pulses, and its research or monitor into chemical processes of transition state and intermediate.
讨论由飞秒激光脉冲所构成的飞秒化学，及其对化学反应过渡状态或中间体的研究和检测。
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。
Methods: a new hapten design strategy termed "pro transition state" hapten strategy was proposed and a novel hapten and relative synthesized antigens were designed and synthesized.
方法：提出“潜过渡态”半抗原设计策略，并据此设计、合成了新型半抗原和人工抗原。
Three examples are cited for illustration of theoretical methods used by the present authors for calculating the intermediate, transition state and reaction path of organic reaction.
本文以三个例子，分别介绍了用量子化学方法求得有机反应的中间体、过渡态和反应途径的方法。
The stiffness of the elements in transition state is modified by the synthetical stiffness method and the calculation can thus be relieved from the precise division of the time steps.
利用综合刚度法对处在过渡状态的单元刚度进行修正。从而避免了对时间步长的精确细分。
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 (SN2).
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。
Transition three-level model channel analysis showed that three-level dipole coupled with enhanced not only with the B exciton transition state, but also closely related with the CT state.
三能级模型下跃迁通道分析表明，三能级偶极耦合增强不仅与B带激子跃迁态有关，还与CT态密切相关。
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