原子

Unfortunately, it has been shownthat these methods are not suitable to study about chemical bonds due to not involvingchemical bonds. In order to consider chemical bonds obviously, we have proposed an atom-bondelectronegativity equalization model on the basis of density-functionaltheory and electronegativity equalization principle. The main contents of our atom-bond electronegativity equalization model contain:(1)Considering the fact that there are varies of chemical bonds in molecules andpartitioning the molecular electron density as summations of atomic electron densitiesand chemical bond's electron densities, we obtained the basic equations of atom-bondelectronegativity equalization model: the expression of the total energy 〓, theexpression of the atom electronegativity 〓 and the expression of the bondelectronegativity 〓.

为了明确地考虑和处理分子中存在的化学键，以便能够更好地描述体系中的电荷分布进而准确地描述分子体系中的有关物理化学性质，尤其是与化学键有关的物理化学性质，我们在密度泛函理论和电负性均衡原理基础上提出了原子-键电负性均衡模型，原子-键电负性均衡模型的主要内容是：(1)考虑到分子体系中存在各种化学键这个事实，将分子空间看成是由原子区和化学键区组成的，将分子的单电子密度表达成为分子中各组成原子的单电子密度和各化学键的单电子密度的加和，从而得到了原子-键电负性均衡模型的基本方程：分子体系总能量〓和分子中原子电负性〓和化学键电负性〓表达式。

According to the principle of continuity of wave function, when different elements react with each other to form compound, the electronic densities of atoms at interface must be equal. Each atom should change the atomic radius to shift their electrical density, then this made huge micro-stress in atoms.

在单质元素原子形成化合物时，由于要满足量子力学的波函数连续原理，要求原子界面上的电子密度相等，各原子在化合时必须通过改变原子半径以达到相同的原子边界电子密度，从而在原子中产生了很大的微观内应力。

In atomic vapor laser isotope separation, the metal is heated and melted by electron beam, and some atoms are on the metastable states. In order to analyse the influence of metastable states' deexcitation on vapor physical parameters, such as velocity, temperature, direct simulation Monte Carlo method is used to simulate the 2 D gadolinium evaporation from long and narrow crucible.

在原子法激光同位素分离工程中，金属受电子束的加热而熔化，有一部分原子处于亚稳态能级，为了分析在蒸发过程中亚稳态原子退激对原子蒸气的速度、温度等物理特性的影响，采用直接模拟蒙特卡罗法模拟钆原子蒸发过程，分析亚稳态原子退激过程对蒸气特性的影响。

We can see there are some similarities and differences about universal fountainhead,atomic character and movement by contrasting the historic background and the direct academic origin;the characteristic of the content;the last trend of two atomism s.

古希腊德谟克利特的原子论和印度古典胜论的原子论是不同地域的产物，通过对这两种原子论产生的历史背景和直接理论来源、内容特征以及最后的走向三方面的考察，可以看出两种原子论在关于宇宙的本原、原子的性质以及原子的运动方面存在异同。

Each In atom is bonded with one Si atoms and two neighboring In atoms; b The adsorption energy of single In atom on the FHUC of the Si(111)-7x7 is 0.2eV higher than that on the UHUC. As a result, In atoms prefer to enucleate at the UHUC and develop into ordered dots array accordingly.

第一原理计算表明， a六个 In 原子在 Si(111)-7x7表面形成一种扭曲的六边形结构，每个 In 原子与一个衬底 Si 原子及两个相邻的 In 原子形成共价键，这些共价键具有类 sp2构型； b单个 In 原子吸附在 Si(111)-7x7单胞的 FHUC 时的吸附能较吸附在没有层错的一半的吸附能低0.2eV/原子，故而 In 团簇优先在 FHUC 成核生长并进而形成有序的点阵结构。

If only the interatomic force are considered, atomic stress amounts to the potential density in the resultant force field generated by the neighboring atoms, and atomic elastic constants equals to the potential density increment in the same resultant force field.

如果只考虑原子间作用力的影响，原子应力等于该原子在周围邻域原子合成张量力场中的势能密度，原子弹性常数等于发生单位应变时原子在邻域原子合成力场中势能密度的增量。

Crystal lattice constants are close to other experiment results. Three kinds of chemical bonds exist among Mg and B atoms, between magnesium and boride is ionic bond and metallic bond is the predominant interaction in the layer formed by magnesium atoms. A strong covalent bond in the form of sp2 hybrid between boride atoms is the most important factors which can affect the transition temperature of MgB2. Population analysis clearly shows that electrons are transferred from Mg to B, as a result, the electron-phonon coupling in the layer of B is very strong.

规范保守赝势的计算结果表明，晶格常数与实验值误差在很小的范围内，分析了引起MgB2(001)面结构超导转变时电子浓度和偏态密度的变化情况，发现构成该超导体结构的成键有3种，着重从结构的电子浓度变化分析了其超导特性，六角蜂窝状结构中硼原子间相互作用为sp2杂化的共价键，镁原子和硼原子之间是离子键结合，镁原子层是金属键结合，镁原子的价电子部分转移到硼原子的pz轨道，部分电子为镁原子层共用。

All the atomic shells for the examined atoms are shown and the """"""""reasonable"""""""" electron numbers are given. Especially for atomic subshell and shell structure of transition elements are correctly predicated. This theory provides uniform and objective criterion for shell structure of isolated atom, and the intrinsic and theoretical basis for the shell structure given by other methods. This theory provides a kind of new method for describing the atomic shell structure.

该理论可以揭示原子的全部壳层结构，产生基本合理的电子数，尤其是正确的预示了原子的亚壳层结构和过渡元素的壳层结构；依据该理论所确定的原子内禀壳层结构为孤立原子的壳层结构提供了统一的客观标准，为其它方法所确定的壳层结构提供了内在的理论依据；原子内禀壳层结构理论为度量孤立原子中处于束缚态下电子排布的壳层结构，提供了清晰的物理图像，为描述原子的壳层结构提供了一种新方法和新理论。

In the 2A1 distorted trigonal bipyramid structure ,the single non equivalent Ga atom has the population of 4s 4p ,while the two equivalent Ga atoms have the population of 4s 4p .this compares with a Ga population of 4s 4p in the undistorted D3h structure ,hence the jahn-teller distortion causes depletion of the charge density on the 4s orbital of the non-equivalent Ga atom, and enhancement of charge density on the 4s orbital for the two equivalent atoms .an opposite trend is observed for the 4p orbitals of these Ga atoms .the P population for the two equivalent atoms is 3s 3p .the populations of the other 2B1 state with the edge-capped tetrahedral structure are similar with the exception that all three Ga atoms have similar but not identical populations .

在2A1被变形的三角bipyramid结构，唯一非等效Ga原子有4s 4p的人口，而二个等效Ga原子在未变形的D3h结构有4s 4p 。this的人口和4s相比4p的Ga人口，因此jahn出纳畸变在non-equivalent Ga原子的4s轨道导致电荷密度的取尽，并且电荷密度的改进在4s轨道为二个等效原子。an在趋向对面对这些Ga原子4p轨道被观察。the人口为二个等效原子是另一个2B1状态3s 3p 。the人口与边缘加盖的四面体结构是相似的P 除之外全部三个Ga原子有相似，但不相同人口。

We show that the atomic c.m motion dont affect the atomic spectrum phase sensitivity when there is no correlation between atomic cm. motion and the field. With the increase of the average energy for atomic cm. motion, the peaks of the emission spectrum move towards each other, their heights change according to the state of the field and atomic motion. While there is correlation between atomic c.m.

当原子质心运动与光场无关联时，原子质心运动不影响原子发射谱对原子偶极矩和光场相对相位的敏感性，随着原子质心运动平均能量的增加，原子发射谱峰间的相对距离变小，峰高的变化与原子质心运动和光场所处的状态有关。

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。