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The changes of Mo-Mo bond order and atomic charges with n increasing are discussed.

讨论了随n增加，配体S， S~2， S~4对Mo-Mo键序、原子电荷的影响及其变化规律。

First, the basic concepts of atomic structure, chemical bond, molecular and crystal structure are discussed with modern quantum mechanics knowledge and some physical methods for structural determination are introduced.

本课程也适当介绍化学学科的发展方向和研究前景，为希望在化学领域内继续深造的同学提供台阶。

By density functional theory B3LYP method with 6-31G basis set, the geometry and electronic structure of the natural inhibitor and derivatives of Adenylosuccinate synthetase were optimized and their thermodynamic stability was also analyzed. The relationship between their electronic structures and bioactivities were discussed based on the Mulliken bond order, atomic net charge distribution and molecular surface electrostatic potential.

利用密度泛函B3LYP方法选择6-31G基组对腺苷酸琥珀酸合成酶天然抑制剂及其衍生物的结构进行优化，并对其稳定性进行了分析，同时采用Mulliken键序、原子电荷分布、表观静电势等对AdSS抑制剂及其衍生物电子结构与其生物活性相关性进行了理论研究。

We have discussed the changes of spin density and atomic charge on B-site as the crystal parameters are individually expanded or compressed from 0.02% to 0.2%(and, from 0.5%~5.5%).

单晶格及双晶格的计算中，虽然随著晶格膨胀或压缩的维度的增加，Mn中的电子自旋密度和原子电荷的变化均趋缓，但整体而言电子自旋密度仍然受到晶格参数的高度影响。

In this paper, the application of MCAI to the teaching of atomic physics is discussed from the character of this course.

本文从原子教案，教学设计物理学课程的特点出发，结合计算机多媒体技术，阐述了采用多媒体辅助教学技术对于原子物理学教学的作用，设计并制作了《原子物理学》的教学课件。

The effects of crystalline structure, atomic radius difference, electronic structure and electro-negativity difference of eIements were discussed.

讨论了组元晶体结构、原子半径差、组元电子构型、电负性差等因素与低稳定性化合物之间的关系。

Second, the main contents of certain knowledge discussed in logical atomism.

二、逻辑原子主义关于确定性知识的主要内容。

This article discussed them mainly from the following aspects:First, the circumstance of raising logical atomism, that is to say the social historic circumstance and philosophical ideological conditions.

本文主要从以下几个方面进行讨论：一、辑原子主义提出的背景，即社会历史背景和哲学思想条件。

The logical atomism discussed in this article is the major philosophical ideology of Bertrand Russell after the year of 1899 and of Ludwig Wittgenstein s early stage.

本文讨论的逻辑原子主义是指从一八九九年以后罗素和前期维特根斯坦的主要哲学思想。

The methods of mining the potential economic value of special shaped can and figuring the product image of special shaped can atomizer were discussed.

论述了挖掘异型罐潜在的经济价值和塑造异型罐喷雾器的产品形象的方法。

However, as the name（read－only memory）implies, CD disks cannot be written onorchanged in any way.

然而，正如其名字所指出的那样，CD盘不能写，也不能用任何方式改变其内容。

Galvanizes steel pallet is mainly export which suits standard packing of European Union, the North America. galvanizes steel pallet is suitable to heavy rack. Pallet surface can design plate type, corrugated and the gap form, satisfies the different requirements.

镀锌钢托盘多用于出口，替代木托盘，免薰蒸，符合欧盟、北美各国对出口货物包装材料的法令要求；喷涂钢托盘适用于重载上货架之用，托盘表面根据需要制作成平板状、波纹状及间隔形式，满足不同的使用要求。