它们的过渡态是离域双同芳香性的。
However, their transition states are delocalized and bishomoaromatic.
同时据此提出了可能的反应过渡态。
结果表明，该重排反应经过一个三元环过渡态。
The result shows that the transition state of the rearrangement reaction has a three-membered ring structure.
得到了各反应通道的结构过渡区和结构过渡态。
The three-member ring structure transition region and structure transition state were found out.
得到了各步的位能面、过渡态、活化能和反应热。
The corresponding potential surfaces, the transion states, the reaction activation energies and heats of reactions have been obtained.
通过振动分析确定所得过渡态具有唯一虚振动频率；
The transition states were characterized by vibration frequency analysis, with only one imaginary vibration model.
对过渡态结构都用分析力常数矩阵计算进行了确证。
The transition state structures were further confirmed by calculating the analytical force constant matrix.
结果发现，该重排反应经过一个面外三元环过渡态。
The result shows that the transition state of the rearrangement reaction is a three-member ring structure external the molecular plane.
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。
Energies of some optical transitions and the charge transfer transition are calculated based on the transition state theory.
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。
The geometries, relative energies, and activation energy of the tautomer and transition state were determined.
振动分析和IRC计算结果都证实了中间体和过渡态的真实性。
Intermediates and transition states are confirmed by the results of vibration analysis and IRC calculation.
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。
The equilibrium states and the transition state have been verified according to the number of imaginary frequency through vibrational analysis.
该反应为放热基元反应，其结构过渡态出现在能量过渡态之后。
The reaction is an exothermic reaction, its structure transition state occurs after energy transition state.
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。
Considering the quantum correction, the reaction rate constants were calculated using classical transition state theory.
SDD水平上优化了反应物、过渡态、中间体和产物的几何构型。
The geometry optimizations of reactant, transition state, intermediate and product are made at MP_2/SDD level.
根据对比实验以及实验现象，提出了可能的催化循环和反应过渡态。
According to the control experiments and the experiment phenomena, a possible catalytic cycle and a possible key intermediate are rationally proposed to illustrate the experimental observations.
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 obtained results show the isomerization reaction first forms a four membered ring transition state and then the product is got.
计算得到各可能反应途径的过渡态，并经过内禀反应坐标分析加以证实。
The transition states of various possible reaction pathways were obtained and verified by internal reaction coordinate (IRC) analysis.
通过振动频率和内禀反应坐标(IRC)分析，对反应过渡态进行了确认。
The transition states of the two reaction paths are obtained and verified by the analysis of vibration and internal reaction coordinate (IRC).
本文从量子反应碰撞理论的观点出发，探讨了过渡态理论的量子力学基础。
The quantum mechanical foundation of transition-state theory is studied from the viewpoint of reactive collision theory.
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 objective of using Gaussian in this course is to understand better chemical reactions and transition state theory, in addition to the computations of thermochemistry.
本文利用代数方法研究了分子高激发振动态，尤其是过渡态和解离态的动力学。
We employ the algebraic method to study the molecular highly excited vibration, especially the dynamics of dissociation and transition states.
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。
The vibrational frequencies and vibrational modes of reactants, precursor complexes, transition state, successor complex and product were analyzed.
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 transition state plays an important role in mechanism research of chemical reactions, but it is hard to determine experimentally.
计算得到各可能反应途径的过渡态，并通过内禀反应坐标(IRC)分析加以证实。
The transition states of various possible reaction pathways are obtained and are verified by internal reaction coordinate (IRC) analyzing.
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。
The theoretical rate constants in the conventional transition state theory and the variational transition state theory with correction of tunneling effect were calculated.
作者用振动模式分析对所有反应通道进行了充分研究，以确定过渡态并阐明了反应机理。
All reaction channels were fully investigated with the vibrational mode analysis to confirm the transition states and reveal the reaction mechanism.
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 rate constants within the temperature range from 300-2100k are calculated using conventional transition state theory.
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。
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.
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。
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.
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