泛函分析

We have calculated the electronic structure and optical properties of zinc blende structure ZnSe under different high pressure by means of plane wave pseudo-potential methodwith generalized gradient approximationin this paper.The total energy,density of state,energy band structure,and optical absorption and reflection properties under high pressure are calculated.Furthermore,we analyzed the change of electron structure,band structure and optical properties under high pressure using the results of experiment and theory

运用密度泛函理论体系下的平面波赝势和广义梯度近似方法，利用第一性原理计算了不同的压强下ZnSe晶体闪锌矿结构，得到了它的平衡晶格常数、总能量、电子态密度分布、能带结构、光反射与吸收系数等性质，具体讨论了高压下ZnSe的电子结构，并且结合实验结果定性地分析了高压下的光学性质。

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 electronic structures of Dawson anion(S2Mo18O62)4- have been calculated by the discrete variational method coupled with the first principal density functional theory.And the comparison with Keggin anion(SMo12O40)2- has been made.The results show that the electrons delocalize around the all anion.But the difference of the electronic distributi on of polar and equator sites exists.

使用第一原理密度泛函理论中的离散变分方法对（S2Mo18O62）4-的电子结构进行了理论计算，并与Keggin结构（SMo12O40）2-的电子结构作了比较分析，结果表明，（S2Mo18O62）中的电子离域地分布在整个阴离子骨架中，但极位和赤道位原子的电荷分布有明显差异。

In Chapter 3, by establishing a L-operator inequality and using the properties of M-matrix and stochastic analysis techniques, some sufficient conditions ensuring the exponential dissipativity in mean square of impulsive stochastic functional differential equations of Ito-type are obtained.

第三章，通过建立L-算子不等式，运用M-矩阵的理论和随机分析技巧，获得了一类脉冲随机泛函微分方程均方指数耗散的充分条件。

This dissertation includes two parts. The first part deals with study on gas-phase reactions of metal ions with ethanethiol molecule by using the laser ablation-molecular beam method and density functional calculations. The second part describes experimental and theoretical study on VUV photoionization of some molecules using synchrotron radiation.

本论文分两大部分，第一部分介绍利用激光溅射-分子束技术研究金属离子与乙硫醇的气相反应，并用密度泛函理论研究了反应形成的团簇离子的结构和特性；第二部分介绍一些分子的真空紫外同步辐射光电离，结合量化计算分析了实验结果。

Theoretical studies on various geometrical structures of Hypophosphorous acid were carried out using DFT theoretical methods,at the B3LYP/6—311++G** level.Intramolecular proton transfer isomerization has also been studied using the intrinsic reaction coordinate.

采用量子化学密度泛函B3LYP方法，在6—311++G**基组水平上全优化得到了硫代次磷酸的硫酮式和硫醇式两种构型异构体以及相应的对映异构体，同时对分子内质子转移异构化反应微观机理进行了理论分析。

Theoretical studies on various geometrical structures of Hypophosphorous acid were carried out using DFT theoretical methods, at the B3LYP/6-311 ++ G(superscript **) level. Intramolecular proton transfer isomerization has also been studied using the intrinsic reaction coordinate.

采用量子化学密度泛函B3LYP方法，在6-311++G基组水平上全优化得到了硫代次磷酸的硫酮式和硫醇式两种构型异构体以及相应的对映异构体，同时对分子内质子转移异构化反应微观机理进行了理论分析。

Multivalued functional differential equations and integrodifferential equations are an important branch in the theory of nonlinear analysis, which have wide applications in many fields such as engineering, economics, optimal control and optimization theory.

多值泛函微分方程和积分微分方程是非线性分析理论的一个重要分支，它在工程、经济、最优控制及最优化理论等领域有着广泛的应用。

Density Functional Theory method was used to optimize the geometries of 209 PCDE molecules, 209 PBDE molecules and 75 PCDD molecules at the B3LYP/6-31G* level. Using computed structural parameters as theoretical descriptors, the forward stepwise multiple regression technique was adopted to obtain QSPR models of environmental partition properties for these POPs by using GQSARF 2.0 and SPSS12.0 for windows programs. The obtained QSPR models are as follows:(1) QSPR models for predicting subcooled liquid vapor pressure, n-octanol/water partition coefficients lgK_(ow and subcooled liquid water solubilities -lgS_(w,l of PCDEs, of which correlative coefficients (R~2) are 0.988, 0.958 and 0.959 and the root-mean-square-error of estimation are 0.134, 0.116 and 0.327 respectively.(2) QSPR models of lgPL and n-octanol/air partition coefficients lgK_(oa for PBDEs, which both contain three structural parameters. The values of R2 for the two models are both 0.997 while the values of RMSEE are 0.073 and 0.062 respectively.(3) QSPR models of lgKow and–lgS_ for PCDEs, which both have one variable (mean molecular polarizability,α). The values of R~2 for the two models are 0.978 and 0.866 and the values of RMSEE are 0.300 and 0.270 respectively.(4) The molecular structures of 24 substituted naphthaline compounds were optimized using Hartree-Fock and DFT methods at four different levels and the same means was used to obtain four three-parameter (EHOMO, q~+ andα) QSPR models of lgK_. The model at the HF/6-311G** level is the best one of which R2 is 0.9662 and RMSEE is 0.380.(5) QSPR study for environmental partition properties of PCDEs was also performed using position of Cl substitution method in which simple parameters of substitution position were taken as descriptors. The multiple linear regression was performed with GQSARF 2.0 and SSPS 12.0 for windows programs to obtain QSPR models of lgP_L, lgK_ and–lgS_ for PCDEs of which R~2 are 0.991, 0.983 and 0.965 and RMSEE are 0.311, 0.100 and 0.300 respectively.

采用密度泛函理论方法在B3LYP/6-31G*水平上对PCDEs、PBDEs和PCDDs的分子结构进行了全优化计算，以计算得到的量子化学参数作为理论描述符，采用GQSARF 2.0和SPSS 12.0 for windows统计程序进行正向逐步回归分析，建立了这些POPs的环境分配性质的QSPR模型：(1) PCDEs的过冷液体蒸汽压、正辛醇/水分配系数lgK_(ow和水溶解度-lgS_(w，l的QSPR模型，这3个QSPR模型的相关系数(R2)分别为0.988、0.958和0.959，估计的均方根误差分别为0.134、0.116和0.327；(2) PBDEs的lgPL和正辛醇/空气分配系数lgK_(oa的QSPR模型，这两个模型都包含三个分子结构参数，其R~2都为0.997，RSMEE分别为0.073和0.062；(3) PCDDs类化合物的lgK_和-lgS_w的QSPR模型，两个模型都只含一个变量，其R~2分别为0.978和0.866，RSMEE分别为0.300和0.270；(4)采用Hartree-Fock和DFT方法，在4种不同水平上优化计算了24个取代萘系列化合物的分子结构，采用上述同样的方法分别建立了四种水平上的三变量lgK_模型，通过比较得到，在HF/6-311G**水平计算得到的模型最好，R为0.966，RSMEE为0.380；(5)同时，采用氯原子取代位置方法对PCDEs的环境分配性质进行QSPR研究，建立了PCDEs的lgPL、lgK_和-lgS_的QSPR模型，其R~2分别为0.991、0.983和0.965，RSMEE分别为0.110、0.100和0.300。

Oxalyl fluoride neutral molecule ; trans-configuration ; cis-configuration ; density function theory; stability ; frequency analysis

草酰氟分子；平面反式构型；顺式构型；密度泛函；稳定性；频率分析

With Death guitarist Schuldiner adopting vocal duties, the band made a major impact on the scene.

随着死亡的吉他手Schuldiner接受主唱的职务，乐队在现实中树立了重要的影响。

But he could still end up breakfasting on Swiss-government issue muesli because all six are accused of nicking around 45 million pounds they should have paid to FIFA.

不过他最后仍有可能沦为瑞士政府&议事餐桌&上的一道早餐，因为这所有六个人都被指控把本应支付给国际足联的大约4500万英镑骗了个精光。