过渡态理论

The reaction mechanism of ozone and singlet carbene has been studied by means of the Gaussian-3 method to optimize the geometries of reactions, transition states, intermediates and products.

为了研究单态卡宾与臭氧反应机理，本文采用密度泛函理论Gaussian-3方法(G3B3)优化了反应物、中间体、过渡态和产物的几何构型。

To understand how the crystal conformer converts to the active conformer, here the internal rotation potential energy surface around the two C—N bonds in the sulfonylurea bridge of monosulfuron has been studied by density functional B3LYP method and 6-31G basis set.

应用密度泛函理论在B3LYP/6-31G水平上对新型除草剂单嘧磺隆绕脲桥部分两个C—N键的内旋转势能面进行计算，然后对势能面上的驻点进行构型优化和过渡态搜索，得到单嘧磺隆4种稳定构象和构象转换过程所涉及的8个过渡态结构。

At the same time, the research provides important theoretical evidence for the further study on the hydrolysable principle of cocaine in human\'s body, for the sake of designing the more active one-celled clone antibody which can catalyze the hydrolyzation of cocaine.

本文用密度泛函的B3LYP方法，在6-31G~*水平上对反应物、产物以及各种可能的中间体和过渡态进行了全参数优化，在同一理论水平上对势能面上的全部驻点进行了振动频率分析(来源：Ac9BCa6论文网www.abclunwen.com)。

This means that, in principle, there is a well-defined transition state on the lower surface.

这就意味着，理论上，低势能面上有一个定义良好的过渡态。

The mechanism of carbon-nitrogen coupling reaction of 2-Iodo-selenophene with benzamide catalyzed by CuI has been investigated with density functional theory at GGA/PW91/DND level. The geometric configurations of reactants, intermediates, transition states, and products were optimized and verified by means of vibration frequency calculations.

采用密度泛函理论方法，在GGA/PW91/DND基组与水平上研究了2-碘代硒苯与苯甲酰胺在CuI催化下的微观反应机理，优化了反应过程中的反应物、中间体、过渡态和产物。

Chapter 4: selectes the AHPBA as the candidates for inhibitor design for Human Immunodeficiency Virus protease. The cleavable peptides are modified according to the "distorted key" theory, and the new inhibitors are formed.

第四章：以HIV蛋白酶过渡态类似物的抑制剂为研究对象，根据&变形钥匙&理论，把可剪切肽转变成理想的竞争性抑制剂。

The Density Function Theorymethod are employed to study the geometries of the cyanic acid and isocyanic acid on the base of B3LYP/6-31++Gin the paper.

主要采用密度泛函理论方法，在B3LYP/6-31++G水平上，优化了氰酸、异氰酸的结构，分别得到氰酸的能量为-168.69356 a.u，异氰酸的能量为-168.73227 a.u，并对过渡态进行了反应的内禀反应曲线IRC计算。

The third part of this thesis is reactive simulating calculation In this section, some well-known auxiliaries are selected to compute in density functional theory B3LYP on Gaussian 03, from which the relationship between reaction active energies of transition states and enantiomeric excess of chiral products homoallylic alcohols isobtained based on relative reactive ratio theory. Using this relationship, calculations on the reaction of more than eight auxiliaries with four other aldehydes are carried out in AMI and MNDO, proving that N,N\'-dibenzyl tartamide has higher enantioselectivity than others in this reaction.

第三部分为计算化学部分，运用密度泛函理论B3LYP方法在Gaussian03软件上对已经报道的几种手性配体参与的醛不对称烯丙基化反应过程进行模拟计算，基于相对反应速率理论找出两种构型过渡态间活化能的差异与产物光学收率之间的关系；并以此为基础，用AM1和MNDO方法对上述合成的几种配体控制的反应过程进行量化计算，从而在理论上证实了N-苄基酒石酸二酰胺配体在醛的不对称烯丙基化反应中具有较高的立体选择性。

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。

However, as the name（read－only memory）implies, CD disks cannot be written onorchanged in any way.

然而，正如其名字所指出的那样，CD盘不能写，也不能用任何方式改变其内容。

Galvanizes steel pallet is mainly export which suits standard packing of European Union, the North America. galvanizes steel pallet is suitable to heavy rack. Pallet surface can design plate type, corrugated and the gap form, satisfies the different requirements.

镀锌钢托盘多用于出口，替代木托盘，免薰蒸，符合欧盟、北美各国对出口货物包装材料的法令要求；喷涂钢托盘适用于重载上货架之用，托盘表面根据需要制作成平板状、波纹状及间隔形式，满足不同的使用要求。