过渡态理论

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 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 .

芳香过渡态理论及其对周环反应的简化处理

The aromatic transition state theory and it 's simple treating pericyclic reaction

变分过渡态理论对OCS、CO2、CS2体系的研究

Variational Transition State Theory Studies on the Systems OCS , CO_2 and CS_2

对此用动力学链长综合常数k对T的微分结果并结合过渡态理论进行了分析。

These phenomena are discussed by the differentiation results of the comprehensive constant k of the kinetic chain length to T .

运用过渡态理论，对羧甲基纤维素钠（CMC）和锯木屑/CMC的超临界水气化反应动力学进行了研究。

The reaction kinetics of sodium carboxymethylcellulose ( CMC ) and sawdust / CMC gasification in supercritical water was studied .

298K时，采用经典过渡态理论计算得到的引发步骤的H迁移反应的速率常数与实验值符合很好。

The calculated TST rate constants of the initial H abstraction step are in good agreement with the experimental result .

用Xα法和Slater过渡态理论计算了碱金属元素Na、K、Rb、Cs基态原子的光致电离截面；

Photoionization cross sections for the ground-state alkali-metal atoms Na , K , Rb , and Cs are calculated by using the X α method and Slater transition-state theory .

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）。

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.

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 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 .

用变分过渡态理论研究NH3+NH→2NH2反应动力学

Dynamic Theoretical Studies with the Variational Transitional state Theory : NH 3 + NH ( X 3 ∑)→ 2NH 2 Reaction

用过渡态理论和AM1方法，对8-二甲基-7-甲氧基-5-烯-壬腈氧化物分子内环加成反应机理进行了研究。

The reaction mechanism of8-dimethyl-7-methoxy-5-ethenyl-nonanenitrile oxide cycloaddition has been studied with the molecular orbital AM1 method and transition state theory .

当扣除在实验中产生的溶质分子吸附效应后，K无分子量依赖性.根据化学动力学和过渡态理论，应用S型方程可定量描述饱和流运移过程土壤溶质吸持反应动力学特征。

The dependence of the K on the molecular weight of the solute was eliminated by modifying a factor of solute adsorption . With chemical dynamics and transitional theory , the dynamic process of soil solute adsorption during solute transport was fitted properly by the S type equation .

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。

Based on canonical variational transition state theory ( CVT ) and improved canonical variational transition state theory ( ICVT ), each reaction rate constants are calculated .

适宜的还原条件对可控结构CNFs的合成具有重要作用。（5）通过BOC理论和过渡态理论计算，研究了Fe催化CO歧化制备CNFs的反应历程。

To preparation of CNFs with well defined structures , a proper reduction of the catalyst is very important . ( 5 ) The reaction scheme of CO disproportionation on iron catalyst is studied by using BOC and transition state theory .

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。

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 .

用变分过渡态理论（CVT）在考虑小曲率隧道（SCT）校正的水平上计算了200￣2500K温度范围内标题反应的热速率常数。

The thermal rate constants of the title reaction were calculated using canonical variational transition state theory ( CVT ) and canonical variational transition state theory with small curvature tunneling contributions ( CVT / SCT ) in the temperature range of 200 ~ 2500 K.

采用双水平直接动力学方法IVTST-M和正则变分过渡态理论研究了在1000～2500K温度范围内反应的速率常数。

The dual-level direct dynamics method was employed to gain the information of potential energy surface for the title reaction . The rate constants were calculated over the range of temperature 1 000-2 500 K by using variational transition-state theory .

固－气吸附的过渡态理论计算

Transition state theory calculation on the gas-solid surface adsorption

酶催化过渡态理论在药物分子设计中的应用

Application of the Transition-state Theory of Enzyme-catalyzed Reactions in the Rational Design of Drugs and Agrochemicals

土壤中磷解吸动力学特征及过渡态理论的应用

Study on the Features of Desorption Kinetics of Phosphate in Soil and Application of Transition Station Theory

过渡态理论的碰撞分析

Collision Analysis of Transition_State Theory

综述了β-消除反应中可变过渡态理论的3种模型。

Three models of theories on changeable transition state in β - cancellation reaction were summed up .

隧道效应修正的过渡态理论

Tunneling corrected transition state theory

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 .

同时，也用经典过渡态理论计算了这4个反应体系的反应速率常数。

Besides , we use the classic transition theory to calculate the rate constants of the four channels .

β-消除反应中可变过渡态理论综述

The ecologic indexes (α, β, S , δ, C. ) A Summary Of Theories on Changeable Transition State

由化学热力学原理探讨了物质稳定性的概念，并根据过渡态理论分析了物质的稳定性和反应活性的关系。

The conception of the stability of substance is discussed on the base of essential principle in chemical thermodynamics .

用过渡态理论计算O（~3P）原子和醇类分子化学反应速率常数

The Calculation of Rate Constants of Reactions O ( ~ 3P ) Atom and Alcohol Molecules Using 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。

Energies of some optical transitions and the charge transfer transition are calculated based on the transition state theory .

变分过渡态理论对O（~3p）+HI→OH+I反应速率常数的研究

Variational transition state theory for reaction rate of o ( ~ 3p ) + hi → oh + I