原子模型

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。

Based on the theoretical calculation model for the structural information of metal melt, the main structural information, including relative concentration of active atoms, average diameter of the atomic clusters and the number of short-range atoms inside them, was achieved. Finally, by multiple non-linear fitting of experimental data, the function about viscosity and size of atomic clusters was established.

利用金属熔体结构信息的理论计算模型，得到该温度区间内铝熔体的主要结构信息，包括激活原子的相对浓度、原子集团的平均直径及其内部包含近程原子数等，最终通过实验数据的多次非线性拟合发现黏度与原子集团的尺寸之间存在函数关系。

Simplier and more efficient ion extraction methods for atomic vapor laser isotope separation AVLIS were evaluated using a 2-D electron-equilibrium model to compute and compare three electrostatic methods the parallel electrode method, the Π type electrode method, and the improved M type electrode method.

为探索用于原子蒸气激光同位素分离AVLIS的简单有效的离子引出方法，用二维流体理论电子平衡模型计算比较了3种静电场方法平行板电场法，Π型电极法，改进M型电极法计算发现，二维流体理论电子平衡模型并不能很好地描述Π型电极法对另外两种静电场方法，计算了不同外加电压、不同的初始原子密度和不同的目标同位素丰度等条件下的离子引出情况从计算结果可以看出，改进M型电极法不论是从离子引出时间还是从碰撞损失率，都要比平行板电极法好得多当外加电压较高或初始原子密度较高时，这种好处就更加明显因此，改进M型电极法是一种可供实际采用的比较好的静电场方法

Based on the structural theory of general systems this paper sets forth a general mathematical model of material levels which include atoms molecules and molecular congeries .

微观还原论无法揭示物质涌现性的根源，以及物质结构与性质之间的相互关系，基于一般系统结构理论，建立了物质在原子，原子基团，分子和分子聚集体等层次上的统一的数学模型，即物质系统结构模型，通过对该模型的数学分析，研究了环境与物质结构，物质行为，物质状态之间的相互关系。

In addition, some modifications on several computational methods are also presented. Using LMTO method the electronic structure of several systems are studied, and some results are obtained. They are: The ideal Nb (100) surface has three surface states, the multi-layer relaxed surface has two surface states. The surface energy of the ideal surface is higher than that of the relaxed surface, that means that the multi-layer relaxed surface is more stable than the former one, which supports the LEED results. The mono-layer relaxed Ag (111) surface is the most stable one among several" stable surface models"presented by several researchers. The surface energy of Ag (111) surface is higher than that of surface Ag (001), which supports some experimental results such as different reaction rate at different surface orientations for the same material. The surafce states of Si (111) surface not only locate near the Fermi level, but also in the valence band, which agrees well with Cohen's conclusion. Si (111)-H is an effective model for analysing the surface states and H adsorbed on the back surface is a good method for improving the convincingness of the results obtained on thinner slab models. The surface stability depends on three different kinds of MoSi〓(001) surfaces, the surface with mono-layer Si is the most stable one, and the surface with Mo at the first layer is the most unstable one among them. These are consistant with the Kemoda's experimental results. The valence bands of clean or K adsorbed CdTe (111) surface agrees well with the synchrotron radiation studies. The surface of CdTe (111) consists of four kinds of surface models which show different surface electronic structures and different surface structure stabilities. The conclusion agrees well with Wu's experimental work. The different absorbed alkali metals on the CdTe (111) surface give different adsorption characteristics which have relations not only with the valence electrons, but also with the core ones of the alkali metals. The electonic structures of Si-C alloys are different from that of Si-Ge alloys, and the energy band gaps of Si-C alloys do not increase linearly with Carbon concentration, our conclusion supports Alexander's results, but conflicts with Soref's one.

现分述如下： LMTO方法及其应用方面：1）通过对Nb（100）表面电子态分析发现清洁理想表面有三个表面态，多层弛豫表面有两个表面态；表面能大小说明多层弛豫表面更稳定，支持了LEED结果。2）通过对采用不同方法获得的几种不同Ag（111）表面稳定结构的表面能计算分析，给出了单层弛豫表面为Ag（111）表面的最稳定结构；从Ag（111）单层弛豫表面和Ag（001）表面的表面能比较，发现了Ag（001）表面表面能要比Ag（111）小的，表明了同种物质不同表面取向将表现出不同物理、化学性质，这是与实验中得出的结论是吻合的，3）通过对Si（111）表面态分析，不仅发现了Si（111）表面不仅具有居于费米能级附近的悬挂键所对应的表面态，而且还有很多表面态位于价带能量范围内，与Cohen等结果一致，H饱和slab模型背表面相当于增加了slab层的厚度，是一有效的变相增加slab层厚的方法，弛豫表面较清洁理想表面价带谱们低能端的少许移动，预示着总能降低，说明弛豫表面较清洁理想表面稳定。4）MoSi〓具有三种表面，从费米能级上态密度值大小得到单层Si表面最稳定，Mo原子为表层原子的表面最不稳定，双层Si原子表面居中的结论，这与Kemoda等人实验结果是一致的。5）通过对CdTe（111）表面表面电子态、表面结构稳定性及表面H、碱金属吸附的电子结构系列研究，不仅得出了CdTe（111）清洁及碱金属K吸附价带谱与同步辐射光电子谱相吻合的结果，而且发现了CdTe（111）表面具有四类不同原子近邻特征，表现出四类不同的表面结构及电子结构特征：不同表面态分布、不同的表面结构稳定性（表层原子与次层原子成三键有一悬挂键的表面要比表层原子与次层原子成一键有三悬挂键稳定（与Wu等人实验结果一致））、不同的H吸附特性。

Applying atomic many-body theory to analyse the Goldston diagrams of effective Hamiltonian and wave operator about electron-electron correlation for open shell atoms, we use a simple method to evaluate the effective Hamiltonian and calculate the correlation effectes of Corbon with HFS model as a zeroth order approximation. Making contrasts with the experiment and the calculation based on HF model we get pleased results.

应用原子多体理论对开壳层原子中电子关联效应的有效哈密顿量及波算符的Goldston图进行了分析，在此基础上得到了计算有效哈密顿量的简单方法；以HFS模型为零级近似对中性碳原子基态的关联效应进行了计算并通过与实验结果及其他文献基于HF模型进行的计算相比较，得到了令人满意的结论。

The conventional calculation models of electron displacement polarizability are summarized and their limitations are revealed.

分析了经典的电子位移极化率的计算模型，指出了这些经典模型在计算非对称双原子分子模型时存在局限性，提出了一种针对非对称双原子分子的电子位移极化率的计算模型。

In this paper, we discuss fidelities and fidelity amplitudes for some models including single-mode field interacting with atom system, two-mode field interacting with atom system, field interacting with atom by multiphoton process system and binomial field interacting with atom system and find some meaning result.

文章中具体研究了单模光场与原子相互作用系统、双模光场与原子相互系统、多光子过程与原子相互作用系统以及二项式光场与原子相互作用系统的保真度的演化特性，以及部分模型的保真度振幅的演化特性，并得出了许多有意义的结果。

Mike can't build the model of the atom for the science project.He's all thumbs.

迈克做不了科学项目中的原子模型，他笨手笨脚的。

HHG, the muonic model atom, the double-color field

μ介子原子模型，相干-射线发射，双色场

In the United States, chronic alcoholism and hepatitis C are the most common ones.

在美国，慢性酒精中毒，肝炎是最常见的。

If you have any questions, you can contact me anytime.

如果有任何问题，你可以随时联系我。