原子键

The formation situation of the bond for metallocarboranes and metalloboranes is analyses with the bond valence formula for atomic cluster compound.

运用原子簇化合物键价公式，对金属碳硼烷和金属硼烷进行了成键情况分析，提出了碳硼金属三中心键和硼硼金属三中心键的概念，并指出了簇合物型、夹心型和多层夹心型金属碳硼烷的稳定存在主要是形成金属三中心键的缘故

The formation situation of the band for transition metallic carbonyl cluster compounds is analysed with the bond valence formula for atomic cluster compounds.

本文运用原子簇化合物键价计算公式，对过渡金属羰基簇合物成键情况进行了分析，利用金属键轨道数，价非键轨道数和金属配体成键轨道数计算簇合物价轨道总数。

A computed method of the bond formation power between atoms in crystal was presented with combination of both Yu′s "The empirical electron theory of solids and molecules" and Pauling′s covalence bond theory.

将固体与分子经验电子理论和 Pauling 共价键理论相结合，提出了计算晶体原子间成键能力的方法，并计算出常用的3 种触媒 Fe， Co， Ni原子间的成键能力分别为 2911 1， 2955 3， 2956 4。

We have observed gaseous diatomic molecule on the semiconductor surface with the chemical-physics dynamic mechanism of the chemical adsorption on the dangling bond. We explored on the phenomena in how gas molecules dissolve, how the atoms move, and on how they replace the bondings during the chemical adsorption process on the surface.

本论文主要在研究气态双原子分子化学吸附於半导体表面悬键上的化学物里动力学机制，并探讨气体分子在表面化学吸附过程中的分子裂解、原子移动、取代键结等现象。

The strongest attraction between two dipoles is when one or both of them involves a bond between hydrogen and a strongly electronegative atom, like oxygen, fluorine, or nitrogen.

氢键：氢键是极性很强的X－H键上的氢原子与另外一个键上电负性很大的原子上的孤对电子相互吸引而形成的一种键。

The result indicates that the hyperconjugation effect from lone pairs on nitrogen atoms to germinal N-N bonds can play an important role in the N-N bond length. The N-N bond length displays reverse dependence on the charge density in bond critical points obtained from AIM.

NBO分析表明N原子孤对电子到相邻的氮氮键的超共轭作用是影响氮氮键长变化的主要因素，AIM计算的氮氮键的键临界点电荷密度与键长呈反比关系。

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。

Both crystallographically unique Zn atoms exit as an octahedral geometry. The four equatorial positions of Zn1 atom are occupied by the carboxylate-oxygen atoms of the two tartrates, and the two oxygens of the left four carboxylate-oxygen atoms coordinate to two different Zn2 atoms, respectively, forming infinite coordination polymer chains. The left two of the trans equatorial positions of Zn2 atom are completed with two oxygen atoms of two water molecules. The axial positions of both Zn atoms are occupied by the nitrogen atoms from different 4,4'-bipyridine molecules to give a 2D rectangular-grid layers with a cavity dimension of 0.51165(3)nm×1.13896(5) nm. A three dimensional network is formed by the crystallization water chains joined by the carboxylate-oxygen atoms through hydrogen-bonding interactions.

两个晶体学独立的Zn原子均为八面体构型，其中Zn1原子赤道配位点被2个酒石酸根中的4个羧酸根氧螯合配位， 2个酒石酸根中剩下的4个羧酸根氧中的2个分别与2个Zn2原子连接形成无限一维链， Zn2原子的另外2个反式赤道配位点被2个水分子氧占据，同时这两种Zn原子的轴向配位点均被4，4'-联吡啶的氮原子占据，形成具有矩形格子[0.51165(3) nm×1.13896(5) nm]的二维层状结构，游离的2个水分子通过氢键作用形成二聚体，并与酒石酸根中未与Zn配位的羧酸氧连接，把二维层状结构连接成三维网状的超分子结构。

The structure of the compound 〓(1) consists of a pentanuclear molecule which is center-symmetric. One W atom is coordinated by four S atoms and two Cu atom. As expected, the Fe atoms are sandwiched between two staggered pentadiene rings. The most interesting aspect of the structure is that Fe-C-P-Cu-P-Cconstitutes a distorted hexagon and Fe-Cu-W-Cu-Fe is nearly in a line.

结构是以W原子为对称中心含有五个金属原子的线型结构，W原子与四个μ〓-S和两个Cu原子配位；Fe原子在两个戊二烯环中间形成一个三明治夹心结构；Fe〓-C〓-P〓-Cu〓-P〓-C〓-构成扭曲的六边形，由于两边1，1'-双二茂铁配体的作用导致Cu-S键的拉长。

At the same time,a tension stress is applied on theγ′phase interfaces along the direction parallel to the stress axis,which results in the lattice expansion ofγ′phase to trap the Al,Ta atoms with the bigger radius.This brings out the accumulation of the solute atoms to form the N-type rafted structure.Al,Ta atoms with bigger radius diffuse to the {100} plane to form the linked bond of the heterogeneous atoms and the stable stacking mode,this is a main reason of promoting the transformation ofγ′phase into the N-type rafted structure.And the change of the strain energy density in different interfaces of the cubical-likeγ′phase is thought to be the driving force of the elements diffusion and theγ′phase directional growth during creep.

拉伸蠕变期间，类立方γ\'相中与施加应力轴垂直的界面受水平切应力，使晶格收缩可排斥较大半径的Al、Ta原子；与应力轴平行的界面受拉伸张应力，使晶格扩张可诱捕较大半径的Al、Ta原子，由此引起的原子偏聚形成γ\'相是自由能降低的过程；其中，较大半径的Al、Ta原子扩散迁移至{100}晶面，形成异类原子结合键及稳定的堆垛方式，是促使γ\'相形成N-型筏状结构的主要原因；而γ\'相不同界面的应变能密度变化是元素扩散及γ\'相定向粗化的驱动力。

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。