transition state theory
英 [trænˈzɪʃn steɪt ˈθɪəri]
美 [trænˈzɪʃn steɪt ˈθiːəri]
网络 过渡态理论; 过渡状态理论; 和过渡态理论; 过渡态学说; 态理论
双语例句
- 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。 - 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 reaction rate constants have been calculated according to conventional transition state theory, variational transition state theory and tunneling corrections respectively.
根据传统过渡态理论、变分过渡态理论及相应的隧道效应校正，计算了本重排反应的反应速率常数。 - Based on canonical variational transition state theory ( CVT) and improved canonical variational transition state theory ( ICVT), each reaction rate constants are calculated.
用变分过渡态理论（CVT）和改进的变分过渡态理论（ICVT），计算了这四个反应的速率常数。 - Finally, the thermodynamic and kinetic parameters have been investigated based on the statistical thermodynamics and transition state theory.
基于统计热力学方法和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。 - Three statistical treatments of transition state theory including conventional, microcanonical variational, and canonical variational transition state theory are given.
本文给出了传统过渡态理论、微正则变分过渡态理论和正则变分过渡态理论的三种统计处理方法。 - On the basis of the ab initio data, the rate constants for each channel were evaluated using canonical variational transition state theory ( CVT) with the small-curvature tunneling correction ( SCT) method over the wide temperature range.
在从头算的基础上，用变分过渡态理论（CVT）加小曲率隧道效应（SCT）研究了各反应较宽温度范围内的速率常数。 - 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。 - Summary of Application And Evolution of the Transition State Theory
过渡状态理论的发展及应用综述 - This essay has dicused about the physical model of the potential energy surface of the transition state theory in relation detail.
本文较详细地讨论了过渡状态的势能面物理模型。 - The dissolution rate equations of quartz based on the transition state theory and surface reaction models are also introduced in the paper.
最后，介绍了在过渡态理论和表面反应模型基础上建立的石英溶解速率方程。 - The aromatic transition state theory and it's simple treating pericyclic reaction
芳香过渡态理论及其对周环反应的简化处理 - The thermodynamic and kinetic studies have been carried out on the reaction of singlet CCl2 and ozone O3 at 200K-2000K, using statistic thermodynamics and Eyring transition state theory with Wigner correction on the basis of quantum chemistry.
在量化计算的基础上运用统计热力学和Wigner校正的Eyring过渡态理论研究了不同温度下单重态CCl2和臭氧O3反应的热力学及动力学性质。 - Besides, we used the classic transition state theory to calculate the rate constants of the seven channels. Compared with the experimental values, the results show that the rate constants are in good agreement with experimental data.
同时，用经典过渡态理论计算了7条反应通道的速率常数，并与已有的实验数据进行比较，发现计算所得的反应速率常数与实验数据吻合较好。 - The potential energy surface& the physical model of the transition state theory
势能面&过渡状态理论的物理模型 - The mechanisms and rate constants of four hydrogen abstraction reactions of with CHa, H, O [ 3P] and OH are investigated by using ab initio molecular orbital theory and the variational transition state theory.
用从头算方法和变分过渡态理论研究了CH2O和CH3、H、O[~3P]、OH等自由基吸氢反应的反应机理和速率常数。 - The rate coefficients of the rate-determining step of all the reaction channels have also been calculated using statistic thermodynamics and conventional transition state theory at 298 K.
同时利用传统的过渡态理论，计算了各反应通道在298K时，速控步骤的反应速率常数k（T）。 - 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 rate constant was derived by application of transition state theory and compared with the data of reference. The results show that quantum chemistry is an effective method to study the reaction mechanism of trace elements and gas during coal combustion.
采用经典过渡态理论计算反应速率常数，并与文献数据进行比较，结果比较吻合，表明量子化学是研究汞等痕量元素与气体反应的机理和动力学、热力学参数的一种有效手段。 - The rate constants for the title reaction are calculated by canonical variational transition state theory ( CVT) with small-curvature tunneling ( SCT) correction in the temperature range 200 K~ 2 000 K.
利用正则变分过渡态理论，结合小曲率隧道效应校正（CVT/SCT）方法计算了该反应的两个可行的反应通道在200K~2000K温度范围内的速率常数。 - Variational Transition State Theory Studies on the Systems OCS, CO_2 and CS_2
变分过渡态理论对OCS、CO2、CS2体系的研究 - According to the Arrhenius formula and the transition state theory, some thermokinetic functions concerned can be calculated. According to the results obtained, the growth and metabolism processes of the two strains of petroleum bacteria were analysed from the thermodynamics point of view.
按阿仑尼乌斯公式和过渡态理论计算得到有关热动力学函数，并根据所得结果对两种石油菌的生长代谢过程进行了热动力学分析。 - 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。 - With the combination of the DFT results and statistic thermodynamic formulism as well as the transition state theory, the reaction constants for all the elementary reactions are estimated.
将计算结果和统计热力学公式以及过渡态理论相结合，估算了反应条件下所有基元反应的速率常数。 - The first chapter describes the significance of alkane activation and transition metal organic chemistry. The second chapter provides an overview of the potential energy surface, transition state theory, density functional theory and natural bond orbital theory.
第一章介绍了烷烃活化的意义和过渡金属有机化学，第二章概述了势能面、过渡态理论、密度泛函理论和自然价键轨道理论。 - The results show that the single-atom model is in good agreement with experimental data, while the transition state theory has large deviation.
结果表明单原子模型与实验数据符合较好，而过渡态理论则存在较大偏差。 - However, for decades much practice shows that the transition state theory often biases with the experimental facts, even in orders of magnitude.
然而数十年来的研究表明，传统过渡态理论与实验观测的速率往往有较大偏差，有时甚至产生数量级的差别。