分子极化

With quantum chemical calculation, all the information about electronic and spatial structures of specific compounds can be obtained, including molecular orbital energy level, atomic charge density, polarizability, and electrostatic charge of molecules.

通过对化合物进行量子化学计算，可以获得有关分子的电子结构和立体结构信息，如分子轨道能级、原子的电荷密度、极化率以及分子的静电荷等。

The influence of position of the substitution, strength and number of donors and acceptors, and their coplanarity and asymmetry is discussed. The results indicate that the molecules may have larger first hyperpolarizabilities when the molecules have stronger and more donors and acceptors, large asymmetry of HOMO and LUMO, better coplanarity and higher accentricity. This work attemps at finding out the relationship between the structure and the property, thus providing theoretical basis for designing nonlinear optical molecules.

进一步研究体系中取代基的位置，给体与受体的数量和得失电子的能力，分子的共面性和对称性对分子第一超极化率的影响，结果表明，有机分子拥有更多数量与更强得失电子能力的给体和受体，最高占据分子轨道和最低未占据分子轨道空间分布的不对称，具有较高的原子共面性和较低的分子中心对称性，都能显著增加

In the conformation change process, the second hyperpolarizability values of system and for singlet are negative system (a of 45° and 135° with the exception, and less than the absolute value of all triplets. The second hyperpolarizability values of system for singlet and triplet states are positive and in molecular close plane configuration time, the value of triplet is greater than that of the singlet.

在构象变化过程中，体系和单重态的二阶超极化率均为负值体系(a的45°和135°除外，且绝对值都小于三重态的二阶超极化率值，体系的单三重态二阶超极化率值均为正值，且在分子接近平面构型时，三重态的γ值大于单重态。

The conventional calculation models of electron displacement polarizability are summarized and their limitations are revealed.

分析了经典的电子位移极化率的计算模型，指出了这些经典模型在计算非对称双原子分子模型时存在局限性，提出了一种针对非对称双原子分子的电子位移极化率的计算模型。

This is due to the highly polarizable oxide ions in the heavy metal glasses and the high polarizability of their cations, and this leads to a high polarizability of the whole molecule and easy distortions of the electron density in a strong electromagnetic field.

这是由于高度极化氧化物离子在重金属眼镜和高极化其阳离子，这导致高极化整个分子和容易扭曲的电子密度，在强电磁领域。

Under the influence of an external electric field defined by Sparkles, wecomparatively study the molecular structures and NLO responses of the push-pull thiophene quinoid molecules, push-pull furan quinoid molecules and push-pull pyrrole quinoid molecules. The results make known that the relative size ofthe molecular polarizability values for the three quinoid-type molecules dependson the selection of the donor-acceptor pairs.

比较研究了推-拉噻吩醌型分子、推-拉呋喃醌型分子以及推-拉吡咯醌型分子在点电荷外加电场作用下的分子结构和NLO响应，结果表明：这三种分子超极化率的相对大小取决于给体-受体对的选择。

The nonlinear optical properties of one-dimension nonsymmetrical D-π-A charge-transfer molecule VPDB in gas phase and different solvents have been studied on the base of time dependent density functional theory.

首先在密度泛函理论基础上优化了气相下该分子体系的几何结构；考虑溶剂效应时采用了极化连续模型，在密度泛函理论基础上采用极化连续模型优化了分子在不同溶剂中的几何结构。

UPS measurements show a decrease in work function with increasing thickness of NPB overlayer.

NPB在沉积过程中发生极化现象，在NPB膜约为单层时，极化达到最大。之后，随着NPB的进一步沉积，NPB分子间发生退极化。

In this paper, based on the tight-binding Su-Schrieffer-Heeger model and by using a nonadiabatic molecular dynamic method, we investigated some unclear problems of polymers in details, such as polaron dynamic properties in different systems, the inelastic scattering processes of oppositely charged polarons driven by an external electric field,and the influence of electron-electron interactions on the dynamics of a charge polaron in conjugated polymers.

本论文基于一维紧束缚的Su-Schrieffer-Heeger模型，采用非绝热的分子动力学的方法，针对高分子聚合物中一些尚未清楚的问题，如极化子在不同体系中的动力学性质、正负极化子的非弹性散射过程，以及电子-电子相互作用对极化子动力学性质的影响等问题进行了较详细的研究。

METHODS: After isolated the PBMCs and blood-plasma from adult human peripheral blood by Ficoll-Hypaque centrifugation, the PBMC culture procedure with or without the self-blood -plasma was applied to polarize T cells in vitro , these cells were polarized by PHA(20 mg/L),non-PHA respectively.

用Ficoll-Hypaque梯度离心法分离出正常成人抗凝外周血单个核细胞和血浆，将PBMC置于含或不含有自身血浆环境中，并在植物血凝素(PHA ，2 0mg L)的刺激下进行培养，培养 2 4、48、72h后收获细胞，分别用双色免疫荧光标记，以流式细胞术对CD4+ T细胞表达表面分子CCR3、CCR5进行分析。结果：CD4+ T细胞受自身血浆和PHA刺激后向Th1 Th2两个方向极化，2 4、48、72h后极化率分别达到(13 2 8± 1 5 9)%(12 70± 1 6 5 )%、(17 19± 1 0 3)%(17 5 0± 1 30 )%、(19 49± 2 87)%(18 5 8± 1 49)%；而只有PHA刺激的极化率很低，两组有显著性差异(P 0 1)；Th1∶Th2之比约等于 1。

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。