原子

In addition, the changes of molecular geometry, atomic natural charge and IR spectra of the reaction system during the crucial step of O to attack H showed that the rupture of C—H bond and the formation of O—H bond were concerted stepwise. Obvious changes of atomic natural charge happened to atoms C(1), H(11), O(28), O(29) and N(27). The bond lengths and bond angles related to these atoms were also varied greatly.

NO2中O进攻1-H决速反应过程中，分子几何、原子自然电荷及IR光谱变化表明， C—H键的断裂和N—H键的形成是一个协同过程；参与新键形成和旧键断裂原子C(1)， H(11)， O(28)， O(29)和N(27)的原子自然电荷及与其相关的键长、键角有明显的变化。

Finally, by means of time evolution operator and numerical calculations, the time evolution of the atomic population, the atomic dipole squeezing, the time evolution of the squeezing and coherence properties of the light in the system of the two identical two-level entangled atoms interacting with the coherent optical field have been studied.

论文的第三部分工作是采用时间演化算符和数值计算方法，研究了两全同二能级纠缠原子与相干态光场相互作用过程中，原子布居、原子偶极压缩、光场的二阶相干和光场压缩性质的时间演化特性。

In the paper,the atom"s occupancy and squeezing effects with atom transition are studied by meansof the time-evolution operator method and numerical calculation. The dependence ofthese properties on atom"s initial state phase and optical fields average photonnumber is also discussed.

本文采用时间演化算符方法和数值计算研究原子在经历跃变前后原子布居数和压缩的变化行为，并讨论它们对原子初态和光场初态参量的依赖关系。

The analysis results of crystal structure shows that the stoichiometric mononuclear Ni complex molecule C(subscript 37.5H45Cl2N10O12Ni was composed of two mononuclear Ni complex units {Ni[C35H33N10O](ClO4)2(CH3OH)2.5(H2O)0.5, Ni coordinated to the ligand to form hexacoordinated distorted octahedral configuration, and the orbital contribution and atomic net charge results has provided a good testimony for the coordinated condition in the crystal structure.

晶体结构分析表明，Ni单核配合物的化学经验式C37.5H45Cl2N10O12Ni的单胞中含有两个配合物分子{Ni[C35H33N10O](ClO4)2(CH3OH)2.5(H2O)0.5}，Ni与配位原子形成六配位的扭曲八面体结构。ab从头算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符。

The results show that the sturcture of each of Tin clusters is obtained by capping one Ti atom to the Tin-1. The Natural bond orbital analysis show that the 4s , 4p, 4d orbitals hybridizes with 3d orbital, and about one electron transfer from 4s orbital to 3d orbital. Moreover, the electrons also transfer between different atom. The results also indicate that the average bond length of clusters were determined by the 4d and 3d orbitals except Ti7. But for Ti7, the average bond length only depend on 3d orbital.

研究结果表明： Tin(n=2~7)团簇都依带帽的形式在前一个团簇的结构基础上加一个原子变化而来；通过自然轨道分析发现，团簇原子的轨道存在sp-d杂化，有大约一个电子从4s转移到了3d，原子之间亦存在电子转移，而且除Ti7外，团簇键长由最外层4d轨道电子和3d轨道共同决定，在Ti7中，团簇键长由3d轨道决定。

Mn-complexes in which Mn atom ligand with the N atom within ligand can stimulate the recovery of electron transfer and oxygen evolution. The trinuclear Mn-complex is extremely sensitive to the addition of CaCl2. It is suggested that there is an interaction between Ca2 and carboxyl within the trinuclear Mn-complex during photoactivation and this interaction benefits the ligation of Mn atom to the apo-WOC and form an active WOC. Binuclear MnMn complex shows slightly higher efficiency than binuclear MnMn complex in restoration of O2 evolution activity. It is suggested from our results that recovery of electron transport and O2 evolution with synthetic Mn-complexes is affected by different factors. Cl- can stimulate the reconstitution of WOC at the concentration of over 100mM;the maximal recovery of O2 evolution activity requires the presence of CaCl2 and 33 kDa protein polypeptide together. Bicarbonate can stimulate the reconstitution of WOC.

锰配合物中锰原子与配体中的氮原子配位连接时，能显著恢复电子传递活性和放氧活性；三核锰化合物在重组时对CaCl2的存在非常敏感，我们认为Ca2 与三核锰化合物中的羧基之间存在一定的相互作用，而这种作用有助于锰原子的光配位进而使三核锰化合物易于组装成有活性的水氧化复合物：双核锰化合物MnMn比双核锰化合物MnMn在恢复放氧活性方面更有效；影响锰化合物电子传递能力恢复的因素与影响锰化合物放氧活性恢复的因素不同；在锰蔟重组过程中，氯离子的浓度必须在100mM以上，才能有效进行光重组；最大光重组效率的获得必须有钙离子和33kDa多肽同时存在；碳酸氢根离子促进锰化合物与去锰光系统II的光组装。

The integrated analytical results show that the novel ligand coexists in ketoform and enolform structures under the measuring conditions, the ketoform structure may change into the enolform structure during the coordination and bonds with the central ion by two O atoms of the enolized hydroxyl group of pyrazolone ring and H2O and the N atom of the imine group and the N atom containing H of benzimidazole ring by losing the proton. And the coordination number of these complexes is four.

综合各种分析结果显示：配体在测试条件下以酮式和烯醇式结构共存，配位时酮式可能转化为烯醇式结构，按去质子的方式以吡唑啉酮环羟基和H2O上的两个O原子以及亚胺基上的N原子和苯并咪唑环上的含氢N原子与中心离子成键，配合物的配位数为4。

Professor Chu's research in atomic physics, quantum electronics, polymer and biophysics includes tests of fundamental theories in physics, the development of methods to laser cool and trap atoms, atom interferometry, and the manipulation and study of polymers and biological systems at the single molecule level.

朱教授的研究原子物理学，量子电子学，聚合物和生物物理学，包括试验的基本理论，在物理，发展方法，以激光冷却和捕获原子，原子干涉和操纵和研究聚合物和生物系统的单分子水平。

With the main quantum number under 9,it is supposed to display graphic and animation of Matlab,about the structures of hydrogen-like atomic orbitals,hybrid orbitals,molecular orbitals,corresponding with all wave functions,probability distribution,and so on.

原子和分子结构的可视化，是理论分析和教学的重要手段，生动地表现原子和分子的结构有利于提高学生的学习兴趣及教学效果，同时辅助化学研究。随着计算机技术的发展，不断有新的原子和分子结构的可视化软件被开发和应用。

It suggests that the iodine atom is quasi linear with nitrogen and Mo, which is bonded to the nitrogen atom, could generate a large static electronic field and give the large contribution to NLO response.

表明碘原子与氮原子和钼原子趋于直线时，会产生较大的静电场，从而产生较大的非线性光学响应。

On the other hand, the more important thing is because the urban housing is a kind of heterogeneity products.

另一方面，更重要的是由于城市住房是一种异质性产品。

Climate histogram is the fall that collects place measure calm value, cent serves as cross axle for a few equal interval, the area that the frequency that the value appears according to place is accumulated and becomes will be determined inside each interval, discharge the graph that rise with post, also be called histogram.

气候直方图是将所收集的降水量测定值，分为几个相等的区间作为横轴，并将各区间内所测定值依所出现的次数累积而成的面积，用柱子排起来的图形，也叫做柱状图。