原子结构

Finally, direct against several difficult point questions of chemical course teaching, for example: Such micro structure contents as atomic structure , chemical bond and molecular structure ,etc, have integrated research , integrate the achievement studied to apply to teaching.

最后，针对化学课程教学的几个难点问题，例如：原子结构、化学键与分子结构等微观结构内容，进行了整合研究，整合研究的成果应用于教学之中。

Using the extended relativistic multi-configuration Dirac-Fock theory and the general-purpose relativistic atomic structure program 2(GRASP2) with quantum electrodynamical effect and breit correction, we have calculated the energy level structures, transition wavelengths, transition probabilities, oscillator strengths, energy level lifetimes, level widths and ionic average lifetimes of As-like Au~(46+), Ge-like Au~(47+) and Fe-like Au~(53+).

根据扩展的全相对论多组态Dirac-Foek理论，采用"多功能相对论原子结构程序GRASP~2(General-Purpose Relativistic Atomic Structure Program 2，1992)"，考虑量子电动力学效应和Breit修正，计算了激光金等离子体中类砷金Au~(46+)，类锗金Au~(47+)和类铁金Au~(53+)的能级结构、跃迁波长、跃迁几率、振子强度、能级寿命、能级宽度和离子平均寿命。

For the first time, connected the optical characters and its components and density of jadeite. The additivity of refractivity extend the application on single mineral to jadeite which with some components, and illuminates the refractivity should be increased while C〓 increased.

首次将翡翠的光学性质与其成分、密度等联系起来，计算了翡翠中硬玉的理论折射率，折射率的加和性将适用于单矿物的理论推广于具多种矿物组合的翡翠，推导了硬玉的折射率与晶体结构和原子结构的关系，指出C〓在晶体中含量的增加会引起折射率的增高。

The atomistic structure and the local expansion of grainboundaries were calculated using a computer simulation method.

用计算机模拟方法计算了晶界的原子结构及其局部膨胀，用自由体积的变化解释了晶界腐蚀的结构依赖性。

It has been get many interesting results in studying amorphous, crystal, liquid, catalyst and bimolecular etc. Recently, nanomaterial attracts more and more attention because of its remarkable property.

纳米材料由于其不同于体材料的性质引起人们越来越多的重视，这些性质大部分都与其结构相关，因此研究其原子结构具有重要的意义。

In this paper,many achievements of studying on the synthesis,thermal decomposition properties and characteristics of the energetic complexes based on high-energetic compounds containing many nitrogen atoms such as carbohydrazide and 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one as well as tetrazole,etc.

概述了以高能多氮直链化合物如碳酰肼，富氮杂环化合物如三唑、四唑类为配体的配合物的合成、热行为以及性能的研究情况，同时简要地从分子或原子结构描述了一些其他多氮含能配体如肼、肼基甲酸甲酯等所形成的配合物的晶体结构以及热分解行为，并对含能配合物的发展方向进行了展望。

Applying the Large-scale multi-configuration Dirac-Fock wave functions, we calculated the parameters such as wavelength, oscillator strengths and excited energy for the transitions related to lightning spectra. The most important effects of relativity, correlation, and relaxation are included in the computational model. Comparison of the calculated results with experimental spectra shows that the spectra in plateau area have a distinctive characteristic. Beside the lines of lower excited state with n=3 in NII ions, transitions of NI and OI are increased, their excited energy is around 13~14eV, and there are rarely lines from OII ion.

将原子结构的理论应用於闪电光谱的研究，用多组态Dirac-Fock方法，计算了有关光谱线的波长、振子强度以及相应的激发态能量等参数，理论与试验观测资料进行比较分析后发现，高原地区闪电首次回击光谱的结构及跃迁特性与其他地区有明显的区别，除NII离子n=3的低激发态产生的跃迁谱线外，激发能量为13~14eV左右的中性NI和OI的跃迁增多，但很难观测到OII离子的跃迁谱线。

A pplying the Largescale multiconfiguration DiracFock wave functions, we cal culated the paramete rs such as wavelength, oscillator strengths and excited energy for the transitio ns related to lightning spectra. The most important effects of relativity, corre lation, and relaxation are included in the computational model. Comparison of th e calculated results with experimental spectra shows that the spectra in plateau area have a distinctive characteristic. Beside the lines of lower excited state with n=3 in NII ions, transitions of NI and OI are increased,their excited energy is around 13～14eV, and there are rarely lines from OII ion.

将原子结构的理论应用于闪电光谱的研究，用多组态DiracFock方法，计算了有关光谱线的波长、振子强度以及相应的激发态能量等参数，理论与试验观测资料进行比较分析后发现，高原地区闪电首次回击光谱的结构及跃迁特性与其他地区有明显的区别，除NII离子n=3 的低激发态产生的跃迁谱线外，激发能量为13～14eV左右的中性NI和OI的跃迁增多，但很难观测到OII离子的跃迁谱线。

The geometric and electronic structures of the unreduced and reduced Pt-doped ceria with different doping concentration are systematically studied using the first principles method based on the density functional theory with the inclusion of on-site Coulomb interaction.

本文用基于密度泛函理论的第一性原理方法，并考虑了Ce4f电子的在位库仑作用（on-site Coulomb interaction），计算并分析了不同浓度金属Pt掺杂对二氧化铈原子结构、电子结构和化学特性的影响。

Since the electrical properties of solids depend on their crystal structures, his group is experimenting with new atomic lattices.

因为固体的电导率取决与它们的晶型结构，他的团队正在试验新的原子结构。

If you are unfortunate enough to the lovelorn, please tell me, I will help you out, really, please contact me!

如果你不幸失恋了，请告诉我，我会帮助你摆脱困境，真的，请联系我啦！

China's plan to cut energy intensity by 20 percent and pollutant discharges by 10 percent between 2006 and 2010 is a case in point.

中国计划在2006年到2010间降低20%的能源强度和减少10%的主要污染物排放，就是一个这样的例子。