几何结构

Using the MP2 method at the 6-311G level, the geometries of the reactants, transition state and products of the hydrogen abstraction reaction of isocyanic acid with formyl radical have been optimized. Changes of bond lengths of interacting molecules and the stationary point structures were discussed along the minimum energy paths.

在 UMP2/6-311G计算水平上，优化了标题反应的反应物、过渡态、产物的几何结构，沿最小能量途径讨论了异氰酸和甲酰自由基发生氢转移反应位能面上驻点的结构以及相互作用分子结构变化。

Quantum chemical and molecular mechanical methods were employed to study the acylation in the acetylthiocholine hydrolysis catalyzed by acetylcholinesterase.

应用量子化学和分子力学方法研究乙酰胆碱酯酶催化硫代乙酰胆碱水解反应中的乙酰化反应，计算了反应物、过渡态、产物及中间体的几何结构及电子结构。

The geometry structures have been optimized by semiempirical method AMI, on the base of this, the electronic properties and energy band structure of typical polymers were performed by EHMACC. The influence of photo-electricity on PPV-like electroluminescent polymers substituted by alkyloxy and cyano were discussed.

采用半经验AM1方法优化体系的几何结构，在此基础上，对典型的聚合物采用EHMACC程序计算能带结构，讨论烷氧基和氰基取代对PPV类电致发光聚合物光、电性质的影响。

And the strictly annalistic and use of constructivism to the geometric structure, especially the crisscross structure fully fascinated the Japanese designing community.

构成主义设计对于几何结构，特别是纵横结构的严格分析和运用，使日本设计界非常入迷。

On basis of the deformational and geometrie texture analyses of main faults in Shibanxi area, model of fault space textures and their ore-control rule are studied.

本文在解析石板溪金矿区主要断层变形结构和几何结构的基础上，探讨了其空间结构模式和控矿规律。

Through the simulation and analysis, the thermal characteristics of the medium and the thermal effects of laser beam are obtained. A superior pump cooling structure was selected and designed, and it is to be demonstred in this dissertation. 2 The thermal distortion effects in the slab mediam are experimently studied using auxiliary lens、Shearing Interferometer and Mach-Zehnder interferometer.

建立热效应分析模型，从热效应理论基础出发，就适合板条激光介质泵浦源的两种泵浦安排和三种常见的泵浦几何结构进行详细的理论分析，分析比较激光介质的热特性以及对激光束热效应的影响，最终选择出较优越的泵浦冷却结构，为传导冷却板条激光振荡器的设计提供参考依据。

In this thesis, two classes nonquaternary Cholinesterase Reactivators (1,2,4-oxadiazole and a -ketothio Hydroximic Acids derivatives ) and some clinical therapy used reactivators added to almost 40 cases have been caculated by using Comparative Molecular Field Analysis,ab initio and molecular mechanism methods. The characteristics of the molecular orbitals and the quantitative structure-activity relationship have been investigated.

本文利用比较分子力场法，量子化学从头算法，分子力学及计算化学回归分析等方法，对1，2，4-oxadiazole类非季铵肟胆碱酯酶复能剂，α—酮硫代异羟肟酸酯复能剂及部分现临床使用的复能剂，近40个化合物进行了计算，分析和研究了其电子结构和几何结构特征，建立了定量构效关系方程，得到了以下一些有意义的结果。

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。

Autocorrelation topological study on the acute toxicities of substituted aromatic compound s;2. The autocorrelation topological researches on slow and acutetoxicities of substituted aromatic compound s to scenedesmus ubliquus, rat and so on;3. Results show that the SW and KOW of the substituted aromatic compound s could be better forecasted at AM1 level.

应用分子力学方法MM+和半经验量子化学AM1、MNDO和PM3法得到了54种取代芳烃的优势构象，在此基础上结合分子图形学技术，获得相应优化构象的电子结构参数和几何结构参数，并将这些参数与取代芳烃的辛醇/水分配系数和溶解度相关联。

The geometrical structures of thioindigo chromophores were studied at the B3LYP/6-31+G level of density functional theory.

在密度泛函理论的B3LYP/6-31+G*水平上对硫靛染料发色体的几何结构进行优化计算，在获得基态稳定结构的基础上，应用含时密度泛函理论方法在相同水平计算电子吸收光谱。

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。