几何结构

Effects of steric hindrance and conformation on the properties of the polymer were investigated.

通过在聚合物中引入芴和联苯的结构以及在PPV单元上引入不同链长的侧基等研究了聚合物的几何构型以及位阻等因素对材料性质的影响。

We have theoretically studied on the geometrical structure, electronic structure, one-photon absorption and two-photon absorption properties of perylene tetracarboxylic derivatives by using DFT and ZINDO methods.

用密度泛涵方法和ZINDO方法，从理论上研究了一系列四羧酸二萘嵌苯的衍生物。对其平衡几何、电子结构和单双光子吸收性质进行了详细的计算研究。

First, the geometry optimization for 1-phenyldibenzophosphole and triphenylphosphine were carried out using quantum chemical AM1 method.

用量子化学AM1方法优化了1-苯基二苯并膦和三苯基膦的几何构型，比较了两种化合物的电子结构和空间结构，发现PDBP作为羰基合成铑膦催化剂的配体要优于三苯基膦；系统研究了PDBP的合成方法，其最佳合成条件为：在无水无氧的条件下，采用二乙胺锂与溴化四苯基膦摩尔比为3，反应温度为22 ℃，反应5 h，反应后酸化， pH值为1～2，产物收率可达到85％～88％。

The FEA model of tire structure was established based on geometric nonlinearity of tire deformation, the nonlinear contacts between tire and ground and between tire and rim under deformation, ununiformity of tire material, incompressibility and physical nonlinearity of rubber material, and the anisotropy of rubber based composites.

哈尔滨工业大学复合材料研究所，黑龙江哈尔滨150001）摘要：基于轮胎变形的几何非线性、轮胎与地面和轮胎与轮辋的大变形非线性接触、轮胎材料的非均匀性、橡胶材料的不可压缩性和物理非线性及橡胶基复合材料的各向异性，建立轮胎结构有限元静态分析模型。

Based on the analysis of the Jahn-Teller effect, vibronic interaction and the resolution of group representations, the possible geometrical configurations of 〓 have been derived for the first time. The Gaussian-98 program has been used to optimize the geometrical configurations of 〓 based on B3LYP/6-311G method. It is found that there are at least six different stable geometrical configurations for 〓 The results show that the multiplicity of 2S＋1=7 for cluster 〓 is the most stable state among the eight geometry configurations.

基于多体项展式理论方法，研究得到了〓、HZrCo和〓三原子分子的分析势能函数，这些分析势能函数正确反映了它们的结构特点，可用于研究HZrCo、〓和〓的微观分子反应动力学。3从群的分解与直积理论出发，通过Jahn-Teller变形，vibronic相互作用以及群表示的分解的分析，首次导出了Jahn-Teller效应引起D〓和〓构型〓分子几何构型变化及其可能的电子状态。

The equilibrium geometry,force constants and vibronic frequencies of the SiO2 molecule with linear structure have been optimized by using the Gaussian03 with B3P86/cc-PVTZ; The total internal partition sums were calculated for silicon dioxide with the product approximation. For rotational partition sums Qrot, the centrifugal distortion corrections are under consideration.

应用Gaussian03程序，在B3P86/cc-PVTZ水平上，对二氧化硅分子线性结构进行优化计算，得出其平衡几何构型、力常数和谐振频率等性质参数；采用乘积近似法构建模型计算了二氧化硅分子从20-6000K的总配分函数，其中转动配分函数考虑了离心扭曲修正，振动配分函数采用谐振子近似。

In the reasonable drug molecular design,analyzing the conformations of the substrate without three-dimension structure and confirming its active conformation are very important to illustrate the spatial shape and active site of target enzyme. The active conformation of protoporphyrinogen IX substrate of protoporphyrinogen oxidase has been established using the Distance Comparisons DISCO method. In this paper, four different conformational molecules of Protogen IX and crystal molecule of diphenylethersAF are analyzed by comparing their geometry parameters. The results show the lower energy active conformation from the DISCO model is more reasonable.

在合理药物设计方法中，当靶标酶的三维结构未知时，对其底物进行构象分析，特别是确定其活性构象，对阐明靶标酶活性中心的空间形状和作用位点具有十分重要的意义我们曾利用距离比较法确定了原卟啉原氧化酶的底物—原卟啉原IX的活性构象，本文从构象分析的角度对4种不同构象的原卟啉原IX分子与二苯醚类分子的晶体学构象进行了几何参数的比较和分析，结果进一步证实了距离比较法所确定的活性构象更为可靠

Blue jade Wan breaks the traditional package "hardly" the feeling, advocates the nature, comfortable, practical, individuality "soft" handbag, does not rigidly adhere to the tradition "the simple geometry", founds even more three-dimensional, the multi-structures, the multi-level three-dimensional concepts, set at variance the concept the modelling, in the material aspect unceasing attempt, the lining supplementary material aspect unceasing breakthrough tradition ideological mode, seeks for the new material in more scopes to express the design unceasingly.

蓝玉宛打破传统包的&硬&感，主张自然，舒适，实用，个性的&软&手袋，不拘泥于传统的&简单的几何型&，开创出更加立体，多结构，多层次的立体概念，解构概念的造型，在材料方面不断的尝试，面料辅料方面不断的突破传统思维模式，在更多范围中不断寻找新材料来表达设计。

The influences of fractal dimension,area ratio andvelocity on the bulldozing resistance were examining sythetically by usingthe method of test design.

利用蜣螂体表几何非光滑结构单元的这一分布特性，对推土板表面进行了仿生分形设计，并利用试验优化设计的方法综合考察了分形维数、面积比及速度对推土阻力的影响。

According to the experimental single-cylinder carbureted gasoline engine Honda G200, combustion chamber geometry is measured by three coordinate measuring machine,and a combustion chamber model is proposed by node integral,method.Boundary conditions are confirmed,the characteristics of flame propagation in combustion process and some parameters,such as burned volume,are calculated to analyze combustion model of engine.

5利用三坐标测量仪对Honda G200型单缸化油器式发动机燃烧室结构进行测量，利用节点积分法建立燃烧室几何模型，确定边界条件，获得汽油燃烧过程中火焰传播特征，用于燃烧模型的分析计算。

The labia have now been sutured together almost completely.The drains and the Foley catheter come out at the top.

此刻阴唇已经几乎完全的缝在一起了，排除多余淤血体液的管子和Foley导管从顶端冒出来。

To get the business done, I suggest we split the difference in price.

为了做成这笔生意，我建议我们在价格上大家各让一半。