分子极化

The approximate formula of polarization P and complex dielectric constant ε* are obtained.

建立了铁电液晶SmC*相介电特性的分子理论，求出在外加交变电场作用下液晶系统的自由能密度，得到极化强度〈P〉和复介电常数ε*的近似表达式。

The third-order susceptibility of some azobenzene compounds.

非线性光学活性分子的三阶非线性极化率。

Using the method we calculate the 〓 elasticdifferential scattering cross section, excitation differential scattering crosssection, and excitation cross section of electron collision with 〓 We transform the electron and molecule problem into electron problemby Born-Oppenheimer approximate. Mr Rossi, Dr. the Flinders University ofSouth Australia, calculated electron collision with molecule, but theexchange term he used become bigger and bigger as incident energyincreases, it is unreasonable, besides, the potential of electron and nucleus heused is somewhat rough. At present we correct these two terms. The potentialconsists of static potential, exchange potential, polarization potential.

电子与分子的碰撞过程的相互作用势主要是由静态势、交换势和极化势三部分决定的，这里对这三部分在动量空间中进行分波展开，推导出易于计算的表达形式，根据这些公式，并参考Rossi的弹性碰撞程序编写了计算电子与分子碰撞激发截面的程序，利用程序计算出势能矩阵元，通过求解Lippmann-Schwinger方程求得T矩阵元，便可求得散射截面。

By applying density functional theory, the relationships between the electron structures and the complexation of the two types of bis-β-diketone ligands (dithiol-γ-linked or alkyl-γ-linked) were investigated, based on the polarized continuum model of the self-consistent reaction field. Using the model B3LYP/6-31G**, the geometries of the ligands were optimized and the electron structure changes calculated.

基于自洽反应场中的极化连续介质模型，采用密度泛函理论B3LYP/6-31G**计算了以二硫醚和芳环为桥基的两类双β-二酮配体的空间构型和电子结构，结合其配合物晶体结构数据，研究配体分子电子结构与配位性的关联性。

A Marcus electron transfer theory coupled with an incoherent polaron hopping and charge diffusion model in combining with first-principle quantum chemistry calculation was applied to investigating the effects of heteroatom on the intermolecular charge transfer rate for a series of heteroacene molecules.

结合第一性原理的量子化学计算，在极化子跳跃和电荷扩散模型框架内应用Marcus电子转移理论研究了杂原子取代对一系列杂原子化的多并苯分子的分子间电荷转移速率的影响。

It was well known that the importance and significance of Kv1.4 and KV4 channel on the repolarization of myocardium, but some kinesics characters of the channels, especially the inactive characters have not been clear.

前人用分子生物学及电生理学的研究手段已经证明了Kv1.4和KV4通道在心肌复极化过程中的重要性，但其通道动力学性质，尤其是失活动力学特性仍未明了。

The study provides an estimation of the feasibility of the encoding and read-out by using the polarization of molecular magnets and injected electrons.

这个研究对用分子的磁性极化和注入电子的相互作用来编码和译码的可行性提供一个判断。

The dynamic behavior of an individual polymer chain in the confined system or environment (the extension of a single polymer chain which one end is fixed under the electric field, the translocation process of a single Gaussian chain through a nanometer-scale pore under the electric field, spontaneous recoil of a single chain located in the confined environment) was studied by using Monte Carlo computer simulation. The simulation results can be used to investigate the kinetic law of molecular chain polarization, dipole relaxation and trapped charge carrier under the application of electric field.

完成了单链高分子在受限体系或环境中(一端固定的单链高分子在外电场作用下的伸展、单链高分子在外电场驱动下穿越纳米管道的过程、处在受限环境下高分子链的自发回弹等)动力学行为的Monte Carlo计算机模拟，其结果可用于在电场作用下分子链极化、偶极松弛或陷阱中受陷电荷的运动规律研究。

Kinds of Schiff base derivatives of 2-N-benzylidene Furanmethanamine have been designed. The Net Charges of main atoms, bond lengths, bond angles, dihedral angles, IR have been calculated by means of HyperChem6. 0 program. 36 kinds of Schiff base derivatives of benzylidene adenine have been designed. Also the net charges of main atoms, bond lengths, bond angles, dihedral angles, IR, the energy gap △E between HOMO and LUMO and the nonlinear second-order polarizability β have been calculated by means of HyperChem6. 0 program. The calculated results indicated that the nonlinear second-order polarizability β were up in accordance with the △E down.

设计了腺嘌呤缩苯甲醛36种衍生物，计算了这些分子的气相几何，腺嘌呤缩苯甲醛中各原子的电荷分布，最高占有轨道HOMO和最低未占有轨道LUMO的能量以及它们之间的能量差△E，同时还计算了这些分子的二阶非线性极化率β，我们发现腺嘌呤缩苯甲醛的二阶非线性光学系数与△E有近似一致的变化关系，随着△E的减小，二阶非线性光学系数有增大的趋势。

The bond lengths,bond angles and molecular conformation indicate that:in these polyphenoxy benzene systems the conjugative polari...

的分子构象、键长和键角数据表明氧桥两边的苯环的共轭极化效应不能贯通，而苯氧基只是分子中的一个独立片断。

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。