量子化学

What we focused on were the photo-induced selective fissions ofα and β bonds, properties of low-lying electronic states, and mechanisms of photochemical reactions for the above molecules, which are the leading research fields enjoying the interest and attention of chemists.

在本论文中，我们应用CASSCF、MP2、MR-CI、DFT等精确的量子化学计算方法，以BrCH〓COCl、CH〓COCOOH、CH〓COCN、HCOCN、CH〓CHS、〓CS和HCSCN等体系为对象，对目前国际上感兴趣的前沿课题——光诱导的α和β键的选择性解离、低电子激发态的结构和性质以及光化学反应机理等进行了详细的理论研究，并得到了具有重要意义的结果。

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。

We define a novel valence δiv through connecting quantum chemical parameters with molecular connectivity index and apply it to the QSRR of alcohol, ketone, ester compounds.

最后，本论文还把量子化学指数用于分子连接指数的改进，以原子的电荷密度为该原子点价的方法对醇、酯、酮类化合物的QSRR关系进行了研究，所得模型的相关性也比较理想。

ZrO3 and HfO3 molecules were prepared via reactions of metal monoxides with dioxygen in solid argon and were characterized using matrix isolation infrared absorption spectroscopy as well as theoretical calculations.

利用低温基质隔离红外光谱技术结合量子化学计算，研究了ZrO3与HfO3的结构以及相关的生成机理。

The ZrO3 and HfO3 molecules were prepared via the reactions of metal monoxides with dioxygen in solid argon and were characterized using matrix isolation infrared absorption spectroscopy as well as theoretical calculations.

利用低温基质隔离红外光谱技术结合量子化学计算，研究了ZrO3与HfO3的结构以及相关的生成机理。

With the adoption of basic principles of quantum chemistry and Sonderson's theory of the relationship between elements' electronegativity and their valences, assumptions and models are made to deduce some simple calculations.

根据Sonderson提出的元素的电负性与它们的价态的关系，按照量子化学的基本原理和提出的假设和模型，推得电负性和双原子分子健能的简单计算公式。

The structures of menoquinone MQ1, ubiquinone UQ1 and their radical anions are optimized by both the semiempirical AM1 and density functional theory [B3LYP/6-31G] methods.

用量子化学半经验的AM1和密度泛函DFTBELYP/6-31G(d方法分别优化了质体醌MQ1、泛醌UQ1及其阳离子自由基的结构。

The paper applied the quantum chemistry methods and systematically studied the following 4 systems:(1) poly(alkylthiophene-co-pyridine)s;(2) carbazolyl-pyridinyl alternating copolymers;(3) 2,7- linked and 3,6-linked carbazole trimers (4) phenol-pyridyl boron complexes.

本文用量子化学方法系统研究了如下4个体系：(1)系列噻吩和吡啶共聚物；(2)咔唑和吡啶交替聚合物；(3) 2，7-咔唑和3，6-咔唑三聚物；(4)苯酚-吡啶硼配合物。

In order to reveal the nature of reducibility of organic compounds and find theoretical basis for the selection of organic reductants, the electronic structure of studied organic reductants and related organic compounds has been calculated by means of HMO method、CNDO/2 method in quantum chemistry. It was discovered that the energy of the highest occupied molecular orbital of organic compounds has best correlation with their reducibility, and theoretical criterion for reducibility of organic compounds was presented.

为了揭示有机化合物还原性的本质，为有机还原剂的寻找提供理论依据，应用量子化学HMO法、CNDO/2法计算分析了研究的有机还原剂及相关有机化合物的电子结构特性，发现有机化合物的最高占据分子轨道HOMO能量与其还原性之间具有最好的相关性，据此提出了有机化合物还原性的理论判据。

A theoretical study on geometric structure of the Qinghaosu molecule has been Carried out by ab initio method of the Quantum Chemistry.

文章用量子化学从头算法，研究了青蒿素分子的几何结构，结果表明青蒿素分子的构型、键距、键角、二面角C1-O24-O23-C20等参数与X—射线分析测定值十分接近。

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。