原子结构

The electronic structure and magnetism of clusters Nin(n=2-6) have been studied by spin-polarized MS-Xα method. The results show that the effect of the cluster symmetry on its atomic magnetic moment and electronic density of states is very notable.

采用MS-Xα方法研究了Nin (n=2—6)原子簇的电子结构和原子磁矩，发现团簇的几何对称性对原子磁矩和电子态密度的分布有重要影响。

Each Cu ion is located at a crystallographic center of symmetry being coordinated by two N and two O atoms in a distorted square-planar geometry.

每个铜原子位于晶体中心，与两个N原子和两个O原子进行配位，形成了扭曲的平面结构。

This atom,with 92 electro i ing about the closely packed and complex nucleus,is the element uranium,which seems to be the most complicated of the natural atoms.

这一有着92个电子围着又密集又复杂的原子核旋转的原子，就是元素铀。它似乎是天然原子中最复杂的原子了。句中with引出的是一个介词复合结构，作定语，修饰atoms。

It is shown that in complex system like L-tyrosine, using a locally dense basis set with a large number of atomic basis functions for the carbon atom of interest and smaller sets of atomic functions for the other atoms can not only save the disk capacity and computing time but also produce satisfactory results.

由从头计算获得的结果与实验值符合较好，说明对于具有复杂结构的多原子体系，对杂原子使用较小的基函数，而对所关心的碳原子使用较大的基函数以提高计算精度，这样可以达到既节省计算机空间与计算时间而不影响计算精度的目的。

Calculated results showed that in the Ni2MnIn phase, the atomic orbital magnetic moment of Mn dominates the unit cell's magnetic moment, i. e., about 85% of the total magnetic moments of unit cells. The contribution of Ni to the total cell's magnetic moments is about 15%. As to the In atoms, they show a weak diamagnetism in both phases. In particular, the phase transformation of tetragonal martensite results in the decrease in Fermi energy of Ni2MnIn unit cells by 0.495 eV.

计算表明：四方马氏体相变导致Ni2MnIn元胞费米能下降0.495eV；Ni2MnIn结构中，In原子具有弱抗磁性，晶胞磁矩为Mn原子轨道磁矩所主导，约占元胞总轨道磁矩85%，Ni原子轨道磁矩贡献约占元胞总轨道磁矩15%。

The results indicate that Al and Cu form inter-metallic compound Al2Cu with body-centered tetragonal structure at first, then Al2Cu alloys with Fe, and Al of cubic crystal structure is formed.

结果表明：样品中Al和Cu原子首先组成体心四方结构的Al2Cu金属间化合物，然后与Fe原子合金化，形成Cu和简立方晶体结构AlFe的固溶体。

In this paper, modified analytical embedded-atom method, combined with heavy-bit lattice model, using MATLAB programming from the atomic-scale calculations and analysis of body-centered cubic metals Fe (001) face to reverse the grain boundary of energy and structure of crystals between the translation and expansion of energy and structure of the system, and with the relevant control experiments were observed.

对材料性能预测、材料改性和新材料设计以及传统材料及其应用有着重要的指导意义。本文采用改进分析型嵌入原子法，结合重位点阵模型，借助MATLAB编程从原子尺度计算和分析了体心立方金属Fe(001)面扭转晶界的能量和结构，探讨了晶体间平移和膨胀对体系能量和结构的影响，并与相关实验观察进行了对照。

The results available now indicate that glass-like carbon synthesized from phenolic resin is a non-graphitizing carbon, and consists of both sp 2-hybridized carbon atoms that form imperfect graphite structure and sp 3-hybridized carbon atoms that are due to the presence of disordered carbon; and in the fullerene-related structure of glass-like carbon, there exist some pentagons and heptagons carbon rings.

玻璃炭作为一种特殊炭材料已广泛应用于许多领域，其制备、性质、应用以及基本结构的研究已经取得了很大的进展，已有的研究结果表明酚醛树脂基玻璃炭是一种典型的非石墨化炭材料，由 sp2杂化态碳原子和 sp3杂态碳原子组成，且在其类富勒烯结构中存在五元环和七元环。

In this thesis,we first introduced the multi-configuration Hartree-Fock theory. On the basis of this method,we investigate energy-level structures,transition probability and hyperfine structure for complex atoms.Furthermore,we analysed the strong electron correlation effects in atomand strong relativistic effects in heavy element.

本论文介绍了多组态Hartree-Fock理论方法，并利用此方法研究了一些原子体系的能级结构、跃迁几率和超精细结构，分析了这些原子体系中比较强的电子关联效应和重元素中强的相对论效应。

By comparing the spectra obtained from two different slow-wave structures, we get the conclusion that Doppler shift of an atom in slow-wave field varies with sin of the pitch angle of the helix structures.

通过比较两种不同几何尺寸的慢波结构产生的场与原子束作用得到的微波谱，得出了在螺线管结构的慢波场中，原子的多普勒频移随螺距角的正弦减小而增大的结论。

What are your goals and strategies for growth?

你的成长目标和策略是什么？

And unto the angel of the church in Sardis write; These things saith he that hath the seven irits of God, and the seven star I know thy works, that thou hast a name that thou livest, and art dead.

3：1 你要写信给撒狄教会的使者，说，那有神的七灵和七星的，说，我知道你的行为，按名你是活的，其实是死的。