量子化学

We study the coal intermolecular interactions by quantum chemistry theoretic methods in this paper.

本文应用量子化学理论方法计算研究了煤分子间相互作用。

With and without the assistance of one water, ammonia, and methanol molecule, the proton-transfer tautomerisms of 2-hydroxylpyridine are investigated systematically employing the B3LYP/6-311++G** level of theory. Both the keto and hydroxyl form of 2-hydroxylpyridine can exist stably though the keto form is slightly more stable than that of hydroxyl form.

采用量子化学中的密度泛函理论，在B3LYP/6-311++G**计算水平上，系统考察了在水、氨和甲醇分子辅助下，2-羟基吡啶醇式和酮式结构的质子转移异构化行为。

The coordination effect between lariat crown ether and lariat azacrown ether with alkali metal ions has been analyzed and compared according to the obtained parameters.

运用得到的量子化学计算参数，如前线轨道HOMO能级，LUMO能级等，对碳基臂式冠醚与氮基臂式冠醚与碱金属离子的配位能力进行了比较和分析，结果表明氮基臂式冠醚分子B对碱金属的配位能力要大于碳基臂式冠醚分子A。

In this paper, the recent applications of quantum chemistry principles in research of lithium ion batteries was reviewed.

本文综述了近年来量子化学原理在锂离子电池研究中的应用。

On the basis of calculation results and the experiment with dopamine the possible coordination site of complex is elucidated, in which Be forms five -membered ring with OH〓 and NH〓 groups in the side chain of AD.

结合INDO量子化学计算结果和多巴胺的对照实验，说明铍-肾上腺素的络合物是通过侧链羟基、氨基形成的五元环螯合物。

The relationship between molecular structure of the compound and the inhibition efficiency was investigated by ab i...

同时用量子化学中的从头算方法对缓蚀剂的分子结构与缓蚀性能的关系进行了研究。

It is important tool to study the molecular structure with quantum chemistry.

量子化学计算是研究分子结构的重要手段。

We carry out the computation by using GaussianO3, and we get data of electric dipole moment of molecule H2O in all directions when it is put in strong electric field and the data of microcosmic polarizability tensor.

我们通过使用高斯软件，运用量子化学中从头计算的方法，较全面的研究了水分子的各种极化性质，得出了水的微观极化率张量等定量的结果。

The geometric structure, frontier orbital coefficients and frontier electron densities of the important lubricating oil additive Zinc dialkydithophosphate are investigated by using ab initio method.

采用量子化学从头算法，全优化计算了二烷基二硫代磷酸锌化合物的平衡几何构型和成键特徵，用前线轨道能级和组成以及前线电子密度等参数，探讨了ZDDP的润滑机理。

The performance and mechanism of corrosion inhibitions of POCA were studied bymethods such as weight-loss, electrochemistry, EDS, XPS and quantum chemistry. It isfound that POCA is cathodic corrosion inhibitor, having synergistic effect with HEDP andZn~(2+). The P and O atoms of phosphono have important electron density contribution toHOMO orbital and the electron gross orbital population is bigger than 1, so it is easy toform absorbing location between phosphono and metal resulting in good corrosioninhibition on mild steel.

通过利用失重法、电化学方法、扫描电镜、X光电子能谱、X-射线能谱和量子化学方法研究膦酰基羧酸的缓蚀性能及其机理，发现POCA是一种阴极型缓蚀剂，与HEDP、Zn~(2+)具有优良的协同增效作用；POCA分子中的膦酰基基团的P原子和O原子对HOMO轨道电荷密度贡献较大，且其轨道电子布居数均大于1，因此比较容易通过膦基与金属形成吸附位而对碳钢具有良好的缓蚀作用；对铜合金具有一定的腐蚀作用，但腐蚀作用比HEDP等有机膦药剂要小得多，同时与BTA具有优良的相容性，添加1mg／L的BTA则可以有效地防止铜合金的腐蚀。

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。