几何异构

Several transient compounds were synthesized by the homo- and heterogeneous reactions of reactive halogen compounds, In-situ ultraviolet photoelectron spectroscopy and photoionization mass spectroscopy as well as theoretical calculations were used to study their molecular structures, stability and molecular orbital properties, their electronic structures and geometric structures were obtained for the first time; Simultaneously, the electronic structure and thermal dissociation of acetyl peroxynitrate and trifluoroacetyl peroxynitrate which have great importance in the atmospheric chemistry were studied; The substituent effects of series of halopyridines and halothiophenes were studied by the ultraviolet photoelectron spectroscopy method for the first time. The atmospheric chemical reaction between peroxyacetyl radicals with IO radicals as well as the dissociation of the most stable isomer of CH3COIO3 were calculated by density functional theory, it was found that the CH3COOIO2 isomer may be act as a new reservoir of inorganic iodine in the stratosphere.

通过活性卤素的系列均相与非均相化学反应合成了几种瞬态物种，采用原位紫外光电子能谱和光电离质谱结合量子化学理论计算对化合物的分子结构、稳定性以及分子轨道特性进行了研究，首次获得了这些物种的电子结构和几何结构的信息；同时研究了大气中有重要作用的乙酰过氧硝酸酯和三氟乙酰过氧硝酸酯的电子结构性质及热解过程；采用紫外光电子能谱手段首次研究了系列卤代吡啶和噻吩的取代基效应；通过量子化学理论计算研究了乙酰基过氧自由基与IO自由基的大气化学反应及其最稳定异构体CH3COOIO2的解离，发现该物种可能是无机碘化合物在平流层中的储库物种。

In the 5th chapter, the application of Multi-Agent technology in Concurrent Engineering is studied. With the shaft strength and rigidness analyzing agent and gear strength analyzing agent as examples, an agent model is studied and provided. A federated multi-agent infrastructure based on product assembly model and multiple analyzing agents is suggested. By this, cooperation under distributed and heterogeneous environment and efficient information integration among mechanical geometry product modeling system, assembly modeling system and analyzing system can be realized.

第五章研究了多代理（Multi-Agent）技术在并行工程中的应用，以转轴强度与刚度验算代理和齿轮强度验算代理为例子分析了代理的模型，研究并提出了一种基于产品装配模型和多分析计算Agent的联邦制体系结构，该体系结构能够支持异构分布环境下的协同工作，能够实现机械产品几何造型系统、装配建模系统、分析设计系统之间的有效集成。

Investigation of Triplex〓——Mechanism, Geometrical Requirement and Effects of Isomers in Formation.

二、三分子激基复合物〓的研究——形成机理、几何要求及同分异构对其形成的影响。

Hack's law, which can be derived from the second and third Horton's models, is same to allometric relationships between area and population of urban systems, the latter is connected with Beckmann's models and thereby with central place theory.

然后证明基于中心地理论的Beckmann城镇等级—规模模型与 Horton水系构成第一、第二定律数理同构，关于城市人口—城区面积的异速生长关系模型与关于主河道长度—流域面积的几何测度关系模型以及 Horton水系构成的第二、第三定律数理同构

The equilibrious geometries and electronic structures of possible isomers of Si4N4 clusters are studied by using density functional theorywith basis sets 6-31G*.17 possible isomers are obtained.

用密度泛函理论中的杂化密度泛函B3LYP方法，在6-31G的水平上对Si4N4团簇的可能结构进行了几何结构优化和电子结构计算，得到了可能的17个异构体。

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 geometrical structures of the three isomers of tetrazene molecule which had been proposed formerly were fully optimized at the B3LYP/6-311 +G(superscript **) level of theory.

在B3LYP/6-311+G水平下对四氮烯三种异构体分子的几何结构进行全优化计算。

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。

Pre-Gd complex"s enthalpy of dissolution in DMF solution were determined by MS 80 standard calvet microcalorimeter, and the enthalpy of dissolution shows undee line along with atom number"s increasing. Additionally, one of the complexes of copper was studied by Gauss-98 software.

另外，通过采用Gaussian-98w软件中的DFT-B3LYP对Cu(CIoH8N2O4)(CH3OH)(H2O)进行全几何优化异及后续计算，选用有效势基组LanL2DZ基组，优化后的几何构型与实验值较为符合。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。