泛函性

So, the aromaticity of acenaphthenyl groups in C_2 gum should be the least. In order to explain the reason, quantum chemical calculation is utilized. The optimized geometrical structrures of condensed aromatics in C_1 gum, C_2 gum and C_3 gum are calculated at B3LYP/6-31G* levels. We find that some phenyl groups in acenaphthenyl groups are coplanar and have the largest conjugated structure.

为了解释其原因，我们利用量子力学方法进行了计算，研究了三种稠环基团在B3LYP／6-31G*基组水平下优化得到的几何结构，发现苊式多苯基苯基中的萘环和中间的苯环共面，电子离域性最大，而其他二者所有苯环都不共面，发生了明显地扭曲；同时，在优化几何结构的基础上，对三种化合物进行了前线分子轨道的分析，利用密度泛函理论方法(density function theory，DFT)计算了稠环基团的最高占有轨道和最低未占轨道之间的能量差，即能隙，发现C_2胶上苊式多苯基苯基的Eg最小，解释了C_2胶具有最好的辐射保护效果的原因。

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。

This paper mainly further studies several focus problems of nonlinear functional analysis in finitely continuous topological spaces (in short, FC-spaces) without any convexity and linear structure, unites and generalizes some known results in recent literature.

本文主要对非线性泛函分析中的几个热点问题在不具有任何线性结构和凸性结构的有限连续空间中作了进一步的分析和研究，对已有的结果进行了统一和推广。

The stereochemical effect of the chiral amino acid residues on the formation of penta-coordinate phosphorus intermolecular mixed carboxylic-phosphoric anhydride from N-phosphorylamino acids was studied with density functional theory calculations at B3LYP/6-311G level.

用密度泛函方法在B3LYP/6-311G水平上对N-磷酰化氨基酸生成五配位磷酸羧酸混酐反应中手性氨基酸残基侧链的立体化学效应进行了研究。

The result that different relaxed systems can reach aggregate equivalence is expanded and analogized with the method of set function in functional space. The existence and necessary conditions for optimal control are obtained.

运用泛函分析空间理论中集值函数，扩展或类推得到了不同松弛系统可达集相同的结论，并且较好地解决了最优控制的存在性及必要条件。

Density functional theory calculations were carried out to elucidate the electronic structures, Fe-O bondings and reactivities of six-coordinated (superscript 2+) and (superscript +) complexes.

采用密度泛函理论计算了(上标 2+)和的电子结构、反应活性和Fe-O的成键性。

In our systems,integrands in cost functionals need notto be concave in the state variables.

需要指出的是，在这里不必假定指标泛函中被积函数关于状态变量的凹性。

Specific subjects Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, molecular design, electric properties of solvated molecules, NLO materials, Raman intensisties, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more.

具体科目和从头计算密度电极化和超极化率，分子间作用力，芳香性，分子设计，溶剂化分子，非线性光学材料，拉曼intensisties，金属和半导体产业集群，对电性能的相对论效应极化电性质的密度泛函理论计算，更。

In Chapter 3, the prior estimates about the 3-D difference solution and its difference quotients on time space and geometry space are made by means of discrete functional analysis, so that the stability and the convergence of the 3-D difference solution are obtained.

在第三章中，运用离散泛函分析的手段，对三维中子输运方程的差分解及其时间、空间差商进行了先验估计，从而得到了差分解的稳定性和收敛性，也为三维问题的应用研究打下了初步的理论基础。

We analyze the focusing inversion which is based on the minimum gradient support functional provided by Zhdanov, M.

我们在分析了Zhdanov（2004）提出的基于最小支撑泛函聚焦反演方法的基础上，在目标函数中引入对角梯度支撑以改善倾斜电性分界面的反演效果。

Since historical times,England ,where the early inhabitants were Celts, has been conquered three times .

从有历史以来，英国，在此地早期居住的是凯尔特人，已经被征服了三次。

Bluetooth OBEX File Transfer Enables the sending and receiving of files on your phone via Bluetooth.

蓝牙OBEX文件移动允许经过蓝牙传送和接受文件。。。。