分子极化

The study of dielectric character is the important method to realize the materials' structure and the polarization mechanism.

介电特性是材料的基本物性，对纳米材料介电特性的研究是了解纳米材料中分子结构和分子极化的重要途径。

Advantages and use of the scope of Extraordinary lubricating oil additives, using molecular polarization theory, be able to work with all the oil from the petroleum refining, and is compatible with integration to achelloeve a super fuel-efficient, wearable, and enhance the effect of horsepower!

产物优势及运用范围超凡润滑油·润滑油添加剂采用分子极化原理，能与所有源自石油炼取的油品兼容并融合，达到超级省油、耐磨，并提升马力的效果！

Meanwhile, the isomer with a larger change of dipole moment has larger value of the first hyperpolarizability during the charge-transfer process.

5， 6， 7顶点双取代碳硼烷桥连分子受推拉电子基的影响，5， 6， 7顶点碳硼烷的构型发生一定变化，碳硼烷中两个C原子间的距离变长；同时碳硼烷中两个C原子取代位置的不同，影响了分子的稳定性和极化率，取代基团与碳硼烷中成键数较低的C原子相连的异构体，稳定性较好且具有大的极化率； 5，6，7顶点双取代碳硼烷桥连分子形成一维结构有利于分子内电荷转移，在电荷转移过程中偶极矩变化较大的体系，其二阶NLO系数也较大。

Following the analysis, a new calculation model is developed, which takes the effect of the induced dipole moment of one atom on the polarizability into consideration, and the mathematical expressions are deduced in the cases of macro electric field parallel and perpendicular to the molecular axis, and at a random angle with the axis.

该模型考虑了分子内原子偶极矩对电子位移极化的影响，推导了宏观电场与分子轴平行、垂直、呈任意夹角等典型情况下的非对称双原子分子的电子位移极化率的数学模型。

The average molecular polarizability is the main molecular structural factor.

平均分子极化率是影响化合物光致毒性的主要分子结构因素。

This method was very convenient to the systematical study of the molecular orbital properties and its polarizability, which was a prerequisite for the understanding of the origin of STM contrast.

这种方法为系统研究STM图像反差与分子极化率及电子态密度的关系提供了很大的便利。

The results indicate that the polarizabilities of total and л electrons in crease with the increasing of the ring numbers, but the increasing rate reduces gradually.

结果表明：全价电子极化率和л电子极化率均随并苯数目的增加而增大，但增率逐渐降低，当n值足够大时，增率趋于一常数；极化率沿分子链增长方向的增率远远大于其它方向；л电子极化率的增率高于全价电子。

It is shown that the first hyperpolarizability β of barbituric acid deviratives strongly depends on the donor structure and the length of conjugate chain, but is not sensitive to the acceptor structure. The HOMO-LUMO calculations reveal that the first hyperpolarizabilities of barbituric acid deviratives are linear to the HOMO-LUMO energy gap △E.

研究结果表明，给体结构与共轭链长度对第一超极化率β影响较大，而受体结构对分子第一超极化率的影响很小，并且分子第一超极化率与分子前线轨道HOMO与LUMO的能级差△E呈较好的线性关系。

The equilibrium geometries of squaraines substituted by heteropentacyclic, benzo fuzed heteropentacyclic, heterohexacyclic, benzo fuzed heterohexacyclic, heptacyclic, benzo fuzed heteroheptacyclic and zwitterionic squaraines were obtained with ab initio calculation at HF/6-31G* level and the electronic spectra were examined using CIS/6-31G* method.

用从头算6-31G~*方法优化了多种五元杂环、苯并五元杂环、六元杂环、苯并六元杂环、七元环和苯并七元杂环取代的方酸分子以及方酸两性离子分子的几何结构；用CIS／6-31G~*方法计算了其电子光谱；通过TDHF／6-31G~*方法计算其线性极化率、一阶和二阶超极化率来研究分子结构和非线性光学性质之间的关系，同时用两态模型解释了部分分子的一阶超极化率。

Specific subjects Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, molecular design, electric properties of solvated molecules, NLO materials, Raman intensisties, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more.

具体科目和从头计算密度电极化和超极化率，分子间作用力，芳香性，分子设计，溶剂化分子，非线性光学材料，拉曼intensisties，金属和半导体产业集群，对电性能的相对论效应极化电性质的密度泛函理论计算，更。

The labia have now been sutured together almost completely.The drains and the Foley catheter come out at the top.

此刻阴唇已经几乎完全的缝在一起了，排除多余淤血体液的管子和Foley导管从顶端冒出来。

To get the business done, I suggest we split the difference in price.

为了做成这笔生意，我建议我们在价格上大家各让一半。