查询词典 transition state theory

Finally, the thermodynamic and kinetic parameters have been investigated based on the statistical thermodynamics and transition state theory.

基於统计热力学方法和Eyring的绝对反应速率理论求得该反应的热力学和动力学参数。

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。

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。

The transition state theory approach to cis-trans isomerization in substituted disilenes is presented.

本文介绍了过渡态理论对双键取代物顺反异构化过程的处理方法。

In this review we provide new application of variational transition state theory -inreaction at gas-solid interface ,with emphasis on dissociation absorption of gas-phase moleculeon the surface of face-centered cubic crystal.

提供了变分过渡态理论的新应用－用于气固界面上的反应，重点是气相分子在面心立方晶体上发生的解离吸附反应，给出了反应的物理图象，用新的势能面计算了H＿2在Ni（100）面上的解离吸附的速率常数，结果与Truhlar的结果相符。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。