查询词典 geometries

The equilibrium geometries of squaraines substituted by heteropentacyclic, benzo fuzed heteropentacyclic, heterohexacyclic, benzo fuzed heterohexacyclic, heptacyclic, benzo fuzed heteroheptacyclic and zwitterionic squaraines were obtained with ab initio calculation at HF/6-31G* level and the electronic spectra were examined using CIS/6-31G* method.

用从头算6-31G~*方法优化了多种五元杂环、苯并五元杂环、六元杂环、苯并六元杂环、七元环和苯并七元杂环取代的方酸分子以及方酸两性离子分子的几何结构；用CIS／6-31G~*方法计算了其电子光谱；通过TDHF／6-31G~*方法计算其线性极化率、一阶和二阶超极化率来研究分子结构和非线性光学性质之间的关系，同时用两态模型解释了部分分子的一阶超极化率。

It is prospective to use the model to simulate general fluid flows with more complex geometries.

所构建的模型可望进一步推广应用于具有复杂几何边界的一般流体系统运动的数值模拟。

The equilibrium geometries for different spin multiplicities as well as the ground-state structure s have been determined.

在充分考虑自旋多重度的前提下，对每一具体尺寸的团簇，得到了多个平衡构型，并根据能量高低确定了团簇的基态结构。

A multi-distance measurements method is employed in this paper. A single parameter fitting method and a double parameters (reduced scattering coefficient and amplitude factor) fitting method on the basis of the least square Newton fitting algorithm is used to derive the optical parameters respectively. For the finite-thickness homogenous tissue, it can be concluded that the rest terms in expressions of diffusion reflectance and transmittance for the corresponding tissue geometries that subtract the exponential term contained source-detector distance depend on the detected position weakly.

在多程测量的基础上，使用单参数最小二乘牛顿法拟合方法和双参数（约化散射系数、幅度因子）最小二乘牛顿法拟合方法，得到有限厚均匀组织的反射率分布和透射率分布公式中除去包含测量位置的指数项的其它部分对测量位置皆具有弱依赖性的结论，并对拟合结果进行了分析讨论；而对于有限厚平板状双层组织，可根据对反射测量结果及透射测量结果进行拟合所得的约化散射系数间的差异及常数因子的正负判断双层组织的可能结构分布。

As an updated multiscale geometric analysis tool, second generation Bandelets provide an optimal representation adaptively by multiresolution analysis and geometric directional analysis. In its realization, the search of optimal geometry directions that are as parallel to real geometries as possible is a critical step, which decides the performance and runtime of whole algorithm.

第二代Bandelets是一种新的多尺度几何分析工具，借助多尺度分析和几何方向分析自适应达到信号的渐进最优逼近，实现过程中最优逼近几何方向的寻找决定了整个算法的运行时间和性能。

According to the geometries of the conformers and the statistical weight parameters, we can construct six-state statistical weight matrices.

在此基础上，应用计算得到的模型分子的几何构型与统计权重参数，分别构建针对－CH2-和－CCl2-中心的聚偏二氯乙烯的6态旋转异构态模型。

Geometries and energies of various low-energy conformers of the stereoisomers of 2,2,4, 4-tetrachloropentane and 2,2,4,4,6,6-hexachloroheptane were determined at the MP2 level with a 6-311++G** basis set.

在MP2/6-311++G**水平下，对2，2，4，4-四氯戊烷与2，2，4，4，6，6-六氯庚烷旋转异构体构象进行几何优化和能量计算。

Numerical simulations of demister vane with various geometries and operating conditions were performed to study the efficiency of droplets separation.

利用计算流体力学商业软件Fluent6.1对不同结构尺寸以及运行条件下波板型除雾器除雾叶片的内部流场进行了数值模拟，基于响应曲面法，利用统计软件MinitabV14得到了除雾效率的预测模型。

Compared with some experimental and simulative conclusions , the results indicate that present prediction model can estimate the effects of different geometries and operation conditions on the separation efficiency , and can direct the optimum design of demisters .

与前人的实验和模拟研究相比，该文的预测模型可以更加直观的反映除雾叶片的结构尺寸和运行条件对除雾效率的影响，有助于除雾器的优化设计。

On the basis of the most stable geometries, the relationships of the total energy with rotation degrees between the dimers were studied, and the lowest energy point was obtained.

在此基础上，计算二聚物的单电能随旋转角度的变化关系，得到能量最低点。

Listen,point and check your answers.

听，指出并且检查你的答案。

Warming needle is one of effective treatment methods for knee arthralgia aggravated by cold,and it is simple,safety,so it should be developed in clinical acupuncture and moxibustion extensively.

但以本院科针灸门诊在2005年1月—2006年6月期间共收治膝痛患者100余例，经过临床的诊断后，其中施以温针治疗的48例，疗效显著，报道如下。1临床资料本组病例48