查询词典 quantum chemistry

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

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。

Contents: A Brief Review of Elementary Quantum Chemistry; An Introduction to Electronic Structure Theory; The Born-Oppenheimer Approximation; Time Evolution of Wavefunctions; Angular Momentum Summary; The Unitary Group Form of the Hamiltonian; Introduction to Hartree-Fock Theory; Permutational Symmetries of Integrals; Notes on Excited Electronic States; The Quantum Harmonic Oscillator; Assigning Symmetries of Vibrational Modes; Notes on Elementary Linear Algebra

内容： 初等量子化学的简评；电子结构理论的介绍；天生奥本海默的接近； Wavefunctions的时间演化；角动量摘要； Hamiltonian的单位的组形式；哈特里-Fock 理论的介绍；积分的Permutational对称性；在令人激动的电子国家上注明；这台量谐波振荡器；分配振动的方式的对称性；在初等线性代数上注明

The most parts of thesis as follows:1. Five symmetrical intra-molecular charge transfer oligomeric phenylene vinylene light emitting materials were designed and synthesized using oligomeric phenylene vinylene as a framework.2. The structures of target molecule were characterized by ~1HNMR,~(13)CNMR, IR, MS and element analysis.3. In order to study the influence of the location and numbers of electron-donor and electron-acceptor on their photoelectric performance by changing length of OPV chain, the UV spectra and fluorescence spectra of target compounds has been compared. We have researched into main factors effecting on material emitting red-shift; organic electroluminescence device was prepared using the compound P4. The capability of eletroluminescence was researched.4. The photoelectric properties of P4 was explained by quantum chemical calculation (the Gaussian 98 quantum chemistry program). It is greatly contributed know the whole process of charge transfer to guide the design of red emitters.

本文研究的内容主要包括以下部分：(1)设计并合成5个对称的以齐聚苯乙烯类为骨架的分子内电荷转移型齐聚苯乙烯类发光材料；(2)通过IR，MS，~1H-NMR，~(13)C-NMR和元素分析对所合成的目标化合物进行表征；(3)通过对目标化合物的紫外光谱和荧光光谱比较分析，研究改变OPV的长度，电子给体和电子受体的位置及数量对其光电性能的影响，探讨材料发射红移的主要因素；选取性能良好的目标化合物P4制备成OELD器件，对其电致发光性能进行研究；(4)运用Gaussian98量子化学程序包，采用量子化学方法对目标化合物P4的光电性能从理论加以解释，进一步认识荷移跃迁的整个过程，为红光材料的设计加以指导。

Quantum chemistry methods and molecular modeling technology are the main branches of the computational chemistry.

量子化学方法和分子模拟是计算化学的主要分支。

This article introduced the fundamental calculate method of quantum chemistry and the use of Quantum chemistry method in biomolecule field during this two years.

本文介绍了量子化学的基本计算方法，并综述了近两年来量子化学方法在生物分子领域的研究进展。

The deductive method of atomic spectral terms for equivalent and nonequivalent configurations is the key part of the study of quantum chemistry, structural chemistry and atomic physics.

等效组态和非等效组态原子光谱项的推求方法是量子化学、结构化学和原子物理学研究的重要内容。

Properties of frontier orbital of xanthogen formates and ethoxycarbonyl thionocarbamates, including HOMO energy, shape of HOMO and atomic HOMO density, were calculated with quantum chemistry programs GW03 and FUJISTU CAChe. According to the results, the relationship between selectivity of such two kinds of collectors and their quantum chemical indices was investigated to discuss the feasibility of applying them in screening chalcopyrite collectors.

摘 要：利用量子化学软件GW03和FUJISTU CAChe计算黄原酸甲酸酯类、乙氧羰基硫氨酯类黄铜矿捕收剂的前线轨道的性质—HOMO能量、HOMO形状以及药剂组成原子的HOMO密度，并结合这两类药剂的浮选结果研究这些量化参数与药剂选择性之间的联系，探讨这些参数作为选择黄铜矿捕收剂判据的可行性。

Goal: To obtains the compound quantum chemistry parameter using chemistry software computation, carries on the structure analysis to this kind of weed killer member, theoretically explained that this kind of compound biology characteristic and the structure relations, for this kind of compound's activeness, the toxicity predict that action mechanism's research provides the rationale.

目的：通过利用化学软件计算得到化合物的量子化学参数，对该类除草剂分子进行结构分析，从理论上解释该类化合物生物特性与结构的关系，为该类化合物的活性、毒性预测，作用机理的研究提供理论基础。

This is not an ordinary box, which is used as a background picture of the dialog box, very pretty.

详细说明：这可不是一个一般的对话框，它是用图片作为背景的对话框，非常好看。

Conceal me what I am,and be my aid for such disguise as haply shall become the form of my intent.

遮掩我的身份，帮助我，我的面具将成为我的目的。