原子结构化学

The accumulation of asphaltene in the system depends on the physical structure of ...

在沥青质分子单元叠积过程中，由沥青质的杂原子因素、过渡金属因素、芳香环结构因素和脂肪性侧链因素共同决定的化学作用的影响是第一位的，其中芳香环结构因素和杂原子因素的影响最为显著，而由稠油体系不稳定性构成的物理作用的影响则居于次要地位。

It can be seen that the bulk modulus depends mainly on electrons per atomic volume and mass density, while covalent structure of chemical bonding and N content make more contribution to theoretical hardness, and appropriate content N—N covalent bonding in the same direction tends to increase the shear modulus of nitrides.

说明在Tc的氮化物中，其体弹模量与材料的晶体结构、平均每个原子上的电荷密度和材料的质量密度有关；化学键的共价性结构和氮元素的含量对理论计算硬度有正作用；而剪切模量的极大值则与其层状结构及体系中一定量的方向基本一致的N—N键相关。

Content structure of materials; crystal imperfection; structure of metallic surface, semiconductive oxide surface, structure of the molecular crystal surface, the rearrangement mechanism of the surface atoms and methods of surface analysis; fundamental theories about chemical processes and phenomena of plasma

课程内容：材料的结构；晶体缺陷；金属表面、半导体氧化物表面和分子晶体表面的结构和表面原子重排的机理，表面分析方法；等离子体的化学过程基础理论和化学现象及其特征；硅酸盐材料的通性和几种典型硅酸盐材料的结构，硅酸盐热力学和固相反应，硅酸盐固相烧结的过程和基本原理；典型高分子材料简介。

Based on these researchesand trends of academic develop as well as the industrial need, guanidine compoundscontaining quinolinyl and fluorine atom have been designed.

单晶的 X-射线衍射分析是现代化学研究中重要的技术手段之一，能从原子水平上研究化学物质微观结构和相互作用。

This thesis is based on former studies made by our team. Combining with practical conditions, the thesis selects proper basis sets. Applicable and credible quantum chemical calculation methods were adopted to calculate structural optimization, net atomic charge, orbit energy, etc. for a series of compounds against parasite fasciola hepatica according to quantum chemistry theory.

本论文在课题组以前的研究工作基础上，选取应用性好、可靠性强的量子化学计算方法，并结合实际情况选择合适的基组，从量子化学理论角度出发，对于合成的抗肝片吸虫系列化合物进行了结构优化、原子净电荷、前线轨道分布等量化计算。

The smaller fullerenes C2n (2n 60) violating IPR, inevitable suffer large strain energies and show high lability. Besides that, quasi-fullerenes violating the classical definition, contain rings of other size, for example 4 or 7, are expected to suffer extra local strain or/and further loss ofπdelocalization, and thus highly unstable.

碳原子数少于60的小富勒烯，和结构中含有除五元环、六元环之外的其他结构的准富勒烯，由于不满足IPR规则，结构中必然存在较大的张力，因此具有较高的化学活性，难以在实验中合成和分离。

With the main quantum number under 9,it is supposed to display graphic and animation of Matlab,about the structures of hydrogen-like atomic orbitals,hybrid orbitals,molecular orbitals,corresponding with all wave functions,probability distribution,and so on.

原子和分子结构的可视化，是理论分析和教学的重要手段，生动地表现原子和分子的结构有利于提高学生的学习兴趣及教学效果，同时辅助化学研究。随着计算机技术的发展，不断有新的原子和分子结构的可视化软件被开发和应用。

3At%. Based on the measurement of the grain size, phase contents and their composition, the composition of the trinary interface phase was determined to be 〓, with the thickness of interface phase about 1. 3nm, corresponding to 4～5 atomic layers, and with a lower atomic density as well as a high degree of disorder. In the case, the obtained nano-structure remains stable, unchanged against the continued electropulsing.

在晶粒尺寸和相含量及其成分测定的基础上，确定出三元界面相的化学成分为〓，界面相的厚度约为1.3nm，相当于4～5个原子层，而且具有低原子密度和高无序度，此时，纳米结构相对稳定，在延长的电脉冲处理过程中基本保持不变。

In Au-RE systems,there are 13 stoichiometrical intermetallic compounds with RE∶Au ratio 1∶6,1∶5,1∶4,……2∶1,7∶3 and so on. The compounds have about 20 crystal structures with prototype like Au6Ho,Ag3.6Gd,MoSi2,CsCl and so on. The reduced transformation temperatures of various intermediate phases are inversely proportional to their average atomic volume construction.

在Au-RE系中出现有1∶6，1∶5，1∶4，……2∶1，7∶313种化学计量化合物和约20种晶体结构；中间相的简约转变温度与其平均原子体积收缩成反比趋势，且中间相原子体积收缩越大，其稳定性越高。

The calculations on the binding energy and the population analysis of the ribose-Ln complexes were made by using the coordinates obtained from its single-crystal structures. Theoretical interpretions on the coordination between ribose and rare-earth metal ions were given by the results of the calaulation.

利用本论文得到的一系列的核糖—稀土配合物的单晶结构数据，对各配合物分子的结合能、配合物中各原子的净电荷布居以及稀土金属离子中各原子轨道在成键中的作用等方面内容进行了量子化学计算，并为核糖与稀土金属离子的配位作用提供了理论解释。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。