- 更多网络例句与过渡态理论相关的网络例句 [注：此内容来源于网络，仅供参考]
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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。
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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。
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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。
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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。
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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。
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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。
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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。
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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。
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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。
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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。
- 更多网络解释与过渡态理论相关的网络解释 [注：此内容来源于网络，仅供参考]
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activated complex：活化复合体
在19世纪,人们即藉由经验得知化学反应会随温度上升而加速,因此认为化学反应中应当具有必需跨越的能量障碍,称为过渡态(transition state).1930年代将此观念进一步地发展,而产生了"活化复合体(activated complex)理论",但这终究只是理论,
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Evans：埃文斯
过渡态理论是1935年由艾林(Eyring),埃文斯(Evans)和波兰尼(Polany)等人在统计热力学和量子力学的基础上提出来的. 莫尔斯(Morse)公式是对双原子分子最常用的计算势能Ep的经验公式:1922年林德曼(Lindemann)对单分子气体反应提出的历程为:用时间飞行技术(TOF)测定产物通过斩流器到检测器的先后时间,