泛函分析

In the other hand, the process of metal forming is one of large plastically deformation, but the results of small deformation are continued to use in practical applications.

而实际上摩擦接触约束将导致变分不等式形式的能量泛函；另一方面，金属成形过程是一个大塑性变形过程，目前的分析研究仍沿用小变形的结果。

The geometric and electronic structures of quadruply bonded metal dinuclear compounds M2Cl4(PMe3)4 (M=Cr, Mo, W) and Mo2X4(PMe3)4 (X=F, Cl, Br, I) have been investigated by means of density functional theory method with TZ2P-STO basis sets. It was shown that the title compounds can be accurately predicted by DFT included ZORA relativistic correction.

采用密度泛函理论方法，在TZ2P-STO基组水平下，对金属四重键化合物M2Cl4(PMe3)4 (M=Cr， Mo， W)和Mo2X4(PMe3)4 (X=F， Cl， Br， I)的几何结构进行优化，分析了电子结构，并运用TDDFT方法对其低占据激发态进行了计算。

The geometric and electronic structures of the unreduced and reduced Pt-doped ceria with different doping concentration are systematically studied using the first principles method based on the density functional theory with the inclusion of on-site Coulomb interaction.

本文用基于密度泛函理论的第一性原理方法，并考虑了Ce4f电子的在位库仑作用（on-site Coulomb interaction），计算并分析了不同浓度金属Pt掺杂对二氧化铈原子结构、电子结构和化学特性的影响。

Based on the analysis of the Jahn-Teller effect,vibronic interaction and the resolution of group representations, the possiblegcometrical configurations of 〓 have been derived for the first time, the results arein good agreement with the calculation esults.Firstly, the reasonable dissociative limits for the diatomic molecules of ZrCo,ZrH, CoH, UH,〓 and AlNi have been derived based on the Atomic and MolecularReactive Statics and the resolution of group representations. The groundelectronic states, which are 〓,〓,〓 and 〓 respectively for thesemolecules, have also been optimized based on the RECP method.

本文根据相对论有效原子实势和密度泛函理论方法(B3LYP／SDD与B3LYP／6-311G〓)，用Gaussian-98W程序研究了ZrCo、ZrH、CoH、UH、〓、AlNi、〓、HZrCo和〓分子的分子结构、分析势能函数、微观力学性质和光谱性质；首次建立了计算固体金属氢化物体系宏观性质理论模型，并应用于ZrCo、Zr和Co的氢化反应体系研究，理论计算与实验结果基本一致；基于Monte-Carlo准经典轨线方法，首次研究了H与ZrCo和Co与HZr的分子反应动力学。

In this paper analyzing stationary structures of NH~+_(4)H_(2O_(n=1~6) clusters,it is found that the first stationary structure is linear hydrogen bonding NH~+_(4) with H_(2)O in clusters,the second is bifurcated structure ,the third is trifurcated structure.

利用密度泛函理论中B3LYP方法，6-31G基组对NH4+(H2O)n(n=1~6)簇合物进行几何优化，得到了稳定结构。本论文分析了NH4+(H2O)n(n=1~6)簇合物的稳定结构，发现NH4+与H2O以线性氢键结合成的簇合物结构最稳定，其次是二叉结构，再次是三叉结构

The solvent effects of C24H30O8 have also been investigated based on Onsager self-consistent reaction field model in chloroform, acetone,DMSO and water.

采用密度泛函理论方法，在B3LLYP/6-31G*水平下全优化得到了该化合物的分子几何构型和电子结构；依据Onsager自恰反应场模型考察了其在氯仿、丙酮、二甲亚砜及水等溶剂中的溶剂化作用；基于气相优化结构进行了B3LYP/6-31G*振动分析，用0.9613校正后的主要红外光谱与实验符合得很好。

The solvent effects of C24H30O8 have also been investigated based on Onsadger self-consistent reaction field model in chloroform, acetone, DMSO and water.

采用密 度泛函理论方法，在B3LYP/6-31G＊水平下全优化得到了该化合物的分子几何构型和电子结构；依据Onsager自恰反应场模型考察了其在氯仿、丙酮、二甲亚砜及水等溶剂中的溶剂化作用；基于气相优化结构进行了B3LYP/6-31G＊振动分析，用0.9613校正后的主要红外光谱与实验符合得很好。

In this work,a full optimal calculation on the molecular geometry and electronic structure of C24H30O8 has been performed using density functional theory methods at B3LYP/6-31G* level.The solvent effects of C24H30O8 have also been investigated based on Onsager self-consistent reaction field model in chloroform,acetone,DMSO and water.

采用密度泛函理论方法，在B3LYP/6-31G*水平下全优化得到了该化合物的分子几何构型和电子结构；依据Onsager自恰反应场模型考察了其在氯仿、丙酮、二甲亚砜及水等溶剂中的溶剂化作用；基于气相优化结构进行了B3LYP/6-31G*振动分析，用0.9613校正后的主要红外光谱与实验符合得很好。

In this work, a full optimal calculation on the molecular geometry and electronic structure of C24H30O8 has been performed using density functional theory methods at B3LYP/6-31G(superscript *) level. The solvent effects of C24H30O8 have also been investigated based on Onsager self-consistent reaction field model in chloroform, acetone, DMSO and water. On the basis of optimized geometry in gas phase the vibration analysis is carried out and the IR principle peaks scaled by 0.9613 are in good agreement with experimental.

采用密度泛函理论方法，在B3LYP/6-31G水平下全优化得到了该化合物的分子几何构型和电子结构；依据Onsager自恰反应场模型考察了其在氯仿、丙酮、二甲亚砜及水等溶剂中的溶剂化作用；基于气相优化结构进行了B3LYP/6-31G振动分析，用0.9613校正后的主要红外光谱与实验符合得很好。

In this work, a full optimal calculationon the molecular geometry and electronic structure of C24H30O8 has been performed usingdensity functional theory methods at B3LYP/6 - 31G * level. The solvent effects ofC24H30O8 have also been investigated based on Onsager self-consistent reaction field model in chloroform, acetone,DMSO and water.

采用密度泛函理论方法，在B3LLYP/6-31G*水平下全优化得到了该化合物的分子几何构型和电子结构；依据Onsager自恰反应场模型考察了其在氯仿、丙酮、二甲亚砜及水等溶剂中的溶剂化作用；基于气相优化结构进行了B3LYP/6-31G*振动分析，用0.9613校正后的主要红外光谱与实验符合得很好。

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。