量子化学

In this paper, based on the previous work experience, microscopic structures of electrolyte solutions and the tecknoledge of fourier transform spectroscopy and theory of quantum chemistry , we reseached on ionic solvation and ion association of the alkaline-earth metal electrolyte solution.

本文在总结前人工作的基础上，以研究电解质溶液微观结构为背景，借助傅里叶变换红外光谱技术和量子化学理论，对碱金属碱土金属电解质溶液中的离子溶剂化和离子缔合作用进行了研究，主要的研究内容如下：1。

Alkali metal; Alkaline-earth metal; ionic salvation; ionic association ; quantum chemistry

碱金属；碱土金属；离子溶剂化；离子缔合；量子化学

With quantum chemical calculation, all the information about electronic and spatial structures of specific compounds can be obtained, including molecular orbital energy level, atomic charge density, polarizability, and electrostatic charge of molecules.

通过对化合物进行量子化学计算，可以获得有关分子的电子结构和立体结构信息，如分子轨道能级、原子的电荷密度、极化率以及分子的静电荷等。

The above results were interpreted by the calucation of CNDO/2 method of quantum chemistry. The effection of a collector-accelerating-agent mixed with a just main-collector was better than that of two collectors mixed. The structure of collector-accelerating-agent is described:① a carbonic chain or ring compound with a polar-radical,② a larger positive electric centre in this polar-radical〓 was the compound with many coordination atomics.

量子化学CNDO/2方法计算验证了上述结果，并且得到如下结论：选择有效的捕收促进剂与适当捕收剂混用，比用两种捕收剂混用更有效；并总结出捕收促进剂的结构特点为：①带一个极性基团，有足够疏水性的碳链、环化合物；②极性基因中有一个较大的正电荷中心；③极性基因中最好有多个能参与配位的极性原子。

Recently some new apparatus are developed to study thermal and photodecomposition mechanism of silver azide .

用量子化学从头计算方法(CASSCF，CI，MC CEPA，ACPF和CEPA)分析了实验结果和叠氮化银的光谱结构，描绘了叠氮化银光解的势能曲线，重新解释了其光解机理。

In this thesis, we have calculated bismuth telluride based alloys by LAPW method and DFT-DVM method.

本文对Bi_2Te_3和掺Sn的Bi_2Te_3的电子结构进行了LAPW和量子化学方法计算。

The applications of the energy bond theory and quantum chemistry approach have been limited to simple and small compound systems.

无论是能带理论还是量子化学手段，对实际材料的研究都局限于小的简单体系。

The properties of the system of borate surfactant and cationic surfactant have been investigated and parameters of molecular interaction were calculated .

并计算了混合胶团的组成及正负离子表面活性剂的相互作用参数，用量子化学方法计算了N_xB和N_xOB的结构性能规律。

Firstly, quantum chemical method was employed to investigate the mechanism of cationic ring-opening polymerization of tetrahydrofuran and butylene oxide.

本文首先应用量子化学方法分别探讨了四氢呋喃和环氧丁烷的阳离子开环聚合反应机理。

In this disseration, the cationic ring open-polymerization mechanism of THF、 butylene oxide and ethylene oxide were studied on the basis of electronic microstructures by using quantum chemicl method.

本文选取四氢呋喃、环氧丁烷和环氧乙烷的阳离子开环聚合为研究对象，运用量子化学方法从微观层次上对烷氧基化开环聚合过程进行了较为全面的研究。

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％。