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Geometries of two-dimentional hexagonal net and one-dimentional chain of C36 polymers were optemized by using PM3 and B3LYP/6-31G method. Their electronic structure and stability were also discussed . Band structure were calculated at ab initio level . Compered to the solo C36 molecular ,the results indicated that C36 unit"s structure in the polymers changed obviously and the polymerization increased the system"s stabilities .

本文在系统总结具有纳米尺度的碳团簇研究现状的基础上，着重开展了如下四方面的工作：首先采用PM3和B3LYP／6-31G方法对2D六方网状，以及1D链状C36聚合体的构型进行全优化，探讨了其电子结构和稳定性；并在从头算水平上计算了相应的能带结构。

Hybrid meshes, consisting of mixed element types, allow you to combine the ease of tetrahedral meshing on complex geometries with the advantages of traditional hexahedral cells in regions of less geometric complexity.

混合网格组成的混合元素类型，让您的难易程度相结合的四面体网格的复杂外形的优势与传统的六面体细胞较少地区的几何复杂性。

A high level ab initio method and an ABEEM/MM model had been applied to study the hydronium ion clusters H3O＋(H2O)n (n＝1～6). The low energy geometries had been optimized and the binding energy and the stability had been discussed, revealing the preponderant existence of the local structure of the H3O＋(H2O)3 cluster.

应用高水平的从头计算方法和ABEEM/MM模型，研究了水合氢离子团簇H3O＋(H2O)n (n＝1～6)，优化得到了低能构象，探讨了其结合能和稳定性，显示出H3O＋(H2O)3局域结构的优势存在。

Optimized geometries of these compounds show that they have not imaginary frequeneies, and they are stable on the potential energy surface. The results show that the ring of imidazole has some aromaticity.

基于自然键轨道理论和三维静电势图，分析了稳定结构的成键情况、咪唑环上的共轭性及硝基咪唑化合物的反应性。

On the basis of optimized geometries,their electronic spectra were calculated according to INDO/SCI method.

以全自由度优化几何结构为基础，计算了各化合物的电子光谱。

In this paper, a theoretical study on nature and characteristics such as geometries, interaction energies, and electronic properties for some types of intermolecular interactions have been carried out.

本论文中，选择了几种典型的分子间相互作用体系，围绕分子间相互作用的理论研究方法、分子间相互作用的特征及本质进行了系统的研究。

It has been found that more complex part geometries having inclined lines, lines tangent to arces, and lines intersecting arces involve substantial trigonometric computations to determine the center of the tool center.

人们发现，更复杂的几何形状有一部分倾向于线，线相切的arces ，并线相交的三角arces涉及大量的计算，以确定的中心工具中心。

The optimized geometries of Ag3 and Ag4 were found to be isosceles triangle and trapezoid with their planes perpendicular to the (110) plane of AgBr crystal.

计算结果表明，晶体对银原子簇的性质有很大的影响，Ag_3和Ag_4优先取竖立晶面的结构。

Color kinesis parameters are useful in the assessment of the regional wall motion of essential hypertensive patients with different left ventricular geometries.

彩色室壁动态显示技术可用于评估高血压不同左室构型局部室壁的运动状态。

Theoretical studies on synthetic process of lactide were carried out with density functional theory and the geometries of compounds maybe to appear in reactive system were optimized.

采用密度泛函方法研究了丙交酯的合成过程，优化了合成过程中可能出现的化合物的几何构型，分析了各化合物的振动频率和偶极矩。

I think he's learned how to approach hitters....

Johhny Damon说，『他已是最好的了，再没有人能够比他做的更好，我想他的球技已经完全成熟了，而且他也已经学会了如何去对付和压迫各种打击者。。。。。。

In effect, an 18 foot King Cobra could actually look down onto the average human being.

际上，一个18尺眼镜蛇王其实可以俯视到的平均人。