量子化学

The atomic net charge, population of frontier molecular orbital, stability and reactive properties of free radicals were analyzed, the mechanism of graft polymerization was discussed.

同时采用量子化学abinitio UHF方法在6-31G基组水平上对两类淀粉链段自由基模型进行几何优化，分析体系的净电荷、前线分子轨道分布规律，以及自由基的稳定性和反应活性特征，揭示接枝共聚反应机理。

The AM1 method was used for a quantum chemistry study of the phenol hydroxylation reaction mechanism. The possible reaction path of the phenol and oxyhydrogen free radical was optimized, and the structures of stable intermediates in the reaction mechanism were also obtained.

本文还首次采用AM1方法对苯酚羟基化反应机理进行了量子化学研究，将苯酚与氢氧自由基的反应沿可能的反应路径进行几何优化，得到反应历程上相关驻点稳定构型的三维结构。

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

On the basis of HPLC analytical results, a reaction mechanism between chlorine dioxide and phenol had been proposed. The rate control step in the process of reaction was studied by using ab initio method. Opmital geometry of every species in reaction was caculated by the available gratient optimum software. The result of harmonic vibrational frequencies indicated that phenolate radical was a stable intermediale product.

根据对ClO〓氧化苯酚后的高压液相色谱图，提出了ClO〓与苯酚氧化反应的机理，并对反应机理中的速度控制步骤进行量子化学理论剖析，利用梯度优化软件计算了参加反应物种的平衡几何构型，振动频率分析的结果表明：酚氧自由基是稳定的反应中间体，利用ab initio计算软件计算了参加反应物种的总能量，酚盐负离子中的氧原子电荷密度，布居数和前线轨道。

The photopolymerization mechanisms of these new initiators are explained by x-Ray crystallographic study and quantum chemistry calculations.

本文对双光子聚合反应聚合机理的解释主要基于引发剂的晶体结构解析和量子化学计算两种角度。

Then, the scale of the point charge used to simulate the environment effect was determined using ab initio HF method.

通过量子化学计算，确定了模拟环境效应的点电荷规模的大小。

The quantitative structure retention relationships of the Alkylnitrophenols on different polar stationary phases were set by the Genetic Algorithms method.

利用分子力学和量子化学方法计算出烷基硝基苯酚类化合物的分子结构描述参数，用遗传算法建立化合物在不同极性色谱柱上的QSRR模型。

Solute-related parameters were computed by means of AM1 method, the quantitative structure-chromatographic retention relationship of the hydrocarbons on different polar stationary phases was set with stepwise regression method.

运用量子化学中的AM1方法计算烃类化合物的分子结构描述参数，借助逐步回归法建立了烃类化合物在不同极性色谱柱上的QSRR模型。

Using quantum chemistry ab initio HF and semiempirical ZINDO-SOS methods, electronic spectrum and third-order nonlinear optical coefficients of pyrazine and its derivatives were systematically investigated.

采用量子化学ab initio HF和半经验ZIND-SOS方法计算了吡嗪及其衍生物的电子光谱和三阶非线性光学系数。

The basic principle and theory of quantum chemistry.

量子化学理论计算方法的基本原理。

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。