分子极化

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。

Two non-polar molecules near to a certain extent, they are the instantaneous dipole moment of mutual influence, so that each molecule of electronic Clouds tend to side, the nuclear bias on the other side, that is, two molecules each polarization, resulting in the instantaneous induced electric dipole moment.

两个无极分子靠近到一定程度，它们的瞬时偶极矩相互影响，使每个分子的电子云偏向一侧，核偏向另一侧，即两个分子互相极化，产生瞬时诱导电偶极矩。

The dissertation is devoted to the study of polarizability of niobium cluster and hyperpolarizability of organic molecular-C50Cl10 from first principle.

本论文的主要内容是通过第一原理来研究铌团簇的极化率和有机分子C_(50)Cl_(10)的高阶极化率。

Its static polarizability aand second-order hyperpolarizability γ are calculated by the use of a finite field approach.

通过有限场方法，我们计算了该分子的静极化率α和二阶高阶极化率γ。

1The polarizability of a polymeric molecule with a polaron can be reversed by absorbing one photon.

具有极化子的聚合物分子可通过吸收一个光子而实现极化反转。

The long range interaction simulated by polarizable continuum model, the hydrogen bonding interaction, and the whole interaction between the solute and the medium were separately investigated.

分别研究了由极化连续模型模拟的溶剂和溶质分子的长程相互作用，溶剂和溶质分子的氢键作用，以及溶剂和溶质分子的整体作用对分子结构和性质的影响。

In addition, nonlinear optical properties calculations reveal that the static first hyperpolarizabilities(β0) are greatly enhanced through the introduction of the carboxy group into the bpy ligand.

同时， 化合物非线性光学性质的计算结果表明，三种化合物均具有较大的一阶超极化率，联吡啶配体中吸电子基团的增加，使得分子内电子转移增强，导致一阶超极化率增大。

In order to know irradiant dynamic process we must have excitation crosssection of electron collision with molecule. Incident electron energy is inintermediate range. At low energy, there are several good methods thatcalculate electron collision with molecule for example Variation, R-matrix.

此时入射电子的能量已经达到中能，在低能范围内的电子与分子散射有许多好的方法如变分法、R-矩阵方法，在高能范围内利用Born近似等方法也能得到满意的结果，在中等能量范围的电子与分子碰撞则没有相应的成熟的方法，使用比较多的是密耦(Closing-Couple)方法，这种方法将相互作用势分为静态势、交换势、极化势，在耦合态的选取上比较自由，可以根据实际的问题及分子的特性选取耦合作用比较强的通道，这样既能保证精度又能减少计算量。

The paper interprets alternant polarization phenomen on of even alternant hydrocarbons by discussing charge density on every position of even alternate when it is polarized using perturbational molecular orbitals.

文摘：本文用微扰分子轨道法讨论了偶交替烃被极化时各位置上的π电荷密度，解释了偶交替烃π电荷的交替极化现象。

The dependences of third-order optical nonlinear on the molecular structures of polymethine cyanines were thoroughly analyzed by introducing the simplified free electron model and the time-dependent perturbation theory.

对咔唑羰基铬配合物还观察到了来自金属到配体的电荷转移特征吸收带；(3)采用皮秒前向简并四波混频技术测试了所有目标分子的三阶非线性极化率、二阶超极化率以及非线性折射率等非线性光学参数。

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。