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Nearly-degenerate A1 and B1(C2y) electronic states are found with distorted trigonal bipyramid and edge-capped tetrahedral geometries together with a E'(D3h) state for Ga3P2.while a distorted structure with 2B1 symmetry and a 2a2 undistorted D3h structure are found to be nearly-degenerate for Ga2P3 .we employ the complete active space multi-configuration self-consistent field followed by multi-reference singles + doubles configuration interaction computations that included up to 2.5 million configurations.

近退化A1和B1 (C2y)电子状态找到与被变形的三角bipyramid，并且边缘加盖的四面体geometries与一个E' (D3h)状态一起为Ga3P2.while一个被变形的结构与2B1对称和2a 2未变形的D3h结构被发现近退化的为Ga2P3 。we使用自洽场被多参考跟随选拔+双配置互作用的完全活跃空间多配置计算包括2.5百万种配置。

The results indicated that the Sn atom in bistin Schiff base complexes was five-coordinated in trigonal bipyramidal geometries thanks to the existence of intermolecular ligands of Sn←N.

Schiff碱具有良好的配位作用，它们与不同的有机锡化合物配位后可以形成形式多样、结构不同的配合物，而且Schiff碱具有多种生物活性，与有机锡化合物生成配合物后，配合物的生物活性可能更宽广。

The Density Function Theorymethod are employed to study the geometries of the cyanic acid and isocyanic acid on the base of B3LYP/6-31++Gin the paper.

主要采用密度泛函理论方法，在B3LYP/6-31++G水平上，优化了氰酸、异氰酸的结构，分别得到氰酸的能量为-168.69356 a.u，异氰酸的能量为-168.73227 a.u，并对过渡态进行了反应的内禀反应曲线IRC计算。

The Density Function Theorymethod are employed to study the geometries of the cyanic acid and iso cyanic acid on the base of B3LYP/6-31+Gin the paper.

本文主要采用密度泛函理论方法，在 B3LYP/6-31+G基础上，通过优化氰酸、异氰酸的结构，分别得到的能量为-168.64128a.u 的氰酸和能量为-168.68027a.u 的异氰酸。

We indulge in riddles, rather than in the impersonal geometries that govern the daylit world.

我们不再考虑掌管着俗世生活的非感性的几何，沉浸于谜中。

We indulge in riddles, rather than in the impersonal geometries that govern the daylit world.

我宁愿沉溺在这些谜团里，而不愿去面对那些掌管着白天世界的毫无情感的几何教科书。

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。

Through analyzing the research result of four series studies, we conclude that the description about toplogical perception that is prior to the perception of local featural properties does not fit to the visual perception, and the figure visual perception is not affected by the different geometrical levels, and the relative perceptual salience of different geometrical properities is not consistent with the hierarchy of geometries according to Kleins Erlangen Program.

四个系列研究的研究结果表明，陈霖的拓扑性质知觉理论对视觉系统具有早期抽取图形拓扑性质的描述欠妥当，图形视知觉的加工过程并不受图形几何变换功能层次的制约，不同几何性质的相对知觉显著性与克莱茵的埃尔朗根纲领所描述的几何层次不一致。

In this thesis, a series of complexes based on aromatic multicarboxylic acids have been successfully synthesized in solutions or under hydrothermal conditions. Their structure and properties are investigated.(1) Eight complex compounds have been synthesized and characterized by X-ray single crystal diffractive technology: The eight complexes are listed as following: [Cu242] complex 1 [Cd22(H2O)4]·4H2O complex 2 [Co(H2btc)(H2O)3] complex 3 [Co2(H2O)2]·H2O complex 4 [Ni22(H2O)4] complex 5 [Cu22(H2O)4] complex 6 [Co(H2biim)2(H2O)2](H2btc) complex 7 [Zn(H2biim)2(H2O)2](H2btc) complex 8 The structure of complex 1 is dinuclear complex resulted from weak interactions（0-D chain）; complex 2 is 1-D chain stucture result from interactions of water molecules; complex 3、4、5、6 are coordination polymers using hydrothermal synthses, where the first kind ligand is H4btc, the second kind ligand is phen and Co2+、Ni2+、Cu2+ as center ions, respectively. While the coordination enviroment of Co2+ is the same in complex 3, the coordination geometries around the Co atoms in complex 4 are obviously different because of the different reaction conditions. In complex 4, the 1-D chains are connected into 2-D layer through carboxy groups of ligand H4btc. The structures of complex 5、6 are 1-D chain stucture result from interactions of carboxy groups in ligand H4btc. Complex 7、8 are homeomorphy compounds. Either of them are linked to the 3-D chains through intermolecular hydrogen bonds. Each H4btc lose two protons and H2btc2- acts as negative electron balance.

合成了8个结构新颖的配合物，并用X-射线单晶结构分析方法确定了晶体结构，分别为： [Cu242] 配合物1 [Cd22(H2O)4]·4H2O 配合物2 [Co(H2btc)(H2O)3] 配合物3 [Co2(H2O)2]·H2O 配合物4 [Ni22(H2O)4] 配合物5 [Cu22(H2O)4] 配合物6 [Co(H2biim)2(H2O)2](H2btc)配合物7 [Zn(H2biim)2(H2O)2](H2btc)配合物8 配合物1是一个依靠弱作用连接的双核铜结构；配合物2借助水分子形成一维链状结构；配合物3、4、5、6是以H4btc为第一配体、phen为第二配体，通过水热法合成的配合物，其中，Co2+、Ni2+、Cu2+为中心离子；配合物3中的二价钴离子具有相同的配位环境，不同反应条件下得到的配合物4中的二价钴离子存在不同的配位环境，在配合物4中，一维链通过H4btc上的羧基形成一个二维层结构；配合物5、6是借助H4btc上的羧基形成的一维链状结构；配合物7、8属于异质同晶结构，它们的分子通过分子间氢键形成三维网状结构，H4btc上的羧基失去2个质子，作为一个二价负离子起到电荷平衡作用。

The reaction path of isocyanic acid with carbon-hydrogen radicals CH, CH_2 and CH_3 have been investigated by using UMP2 method at 6-311 g level. The geometries of the stationary points and the changes of molecular structure along the reaction path are discussed.

在UMP2/6-311计算水平上，计算并讨论了碳氢自由基和异氰酸发生氢转移反应位能面上驻点的结构和分子结构变化，并依据 UMP2的优化构型，进一步采用UQCISD方法对反应途径上的驻点进行了单点能量计算。

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