电荷分布

In this article, weh ave utilized the ABEEM-σπ model to research this kind of reactions. Through regional softness values of both the atoms and π bonds, which are calculated by this model, we have interpreted properly the typical and particular stereoselectivity of Diels-Alder reaction. Furthermore, we also have initiatorily probed into the rationality and feasibility in terms of synthesizing heteroatomic -ring compounds using Diels-Alder reaction.

本文利用ABEEM-σπ模型对此类反应进行了研究，通过计算原子和π键区域的电荷分布和局域软度，结合局域硬软酸碱原理对Diels-Alder 反应的立体选择性给出了合理解释，而且还初步探讨了利用Diels-Alder 反应合成杂环化合物方法的合理性和可行性。

Polyacence, polypyridinopyridine and paracyanogen molecules have been studied by using quantum chemistry MNDO, 1D tight-binding CNDO/2-CO methods.

采用MNDO、一维紧束缚CNDO/2 CO方法研究聚并苯、聚并吡啶及多聚氰的分子结构，揭示结构稳定性和电荷分布的变化规律。

The effects of the crystallization degree, the uniformity of charge distribution, the surrounding hydration cation and the pillaring mode of organic molecule on the interlamellar space of hydrobiotite were finally discussed.

通过X射线衍射与红外光谱进行表征分析，讨论了结晶度、电荷分布均匀性、水合阳离子及不同有机分子柱撑模式对晶层层间距的影响。

So, the steric structure and charge distribution of the mismatch base pairs can effect the recognition results.

在设计有效的插入配体时候，我们需要同时充分考虑静电荷分布和空间阻力的作用。

The enthalpic term is dominant in the determination of tautomeric equilibria.

讨论了水溶剂化作用对异构体的能量、电荷分布和偶极矩的影响。

The entropy effect on the Gibbs free energy of 5-fluorouracil and 5-chlorouracil is very small and there is little significance for the tautomeric equilibria.

讨论了水溶剂化作用对异构体的能量、电荷分布和偶极矩的影响。

The numerical results show that tripolar structures are produced when the updraft velocity reaches the maximum value for the strongly-developed cloud,an...

结果表明，对流云上升气流达到极大值时，较强和较弱两块云分别具有三极性和反偶极性电荷分布结构。

The differences make the electronic delocalized degree of As adsorbed species being higher than Zn, and it further results in a series differences with two system: vibrational spectra, charge distribution and the component of frontier orbital, etc.

这种微观结合机制上的不同导致了两个体系在振动光谱、电荷分布和前线轨道组成等方面的差异。

And we also research the impact of methylating on hydrogen bond and stacked bond in base pairs under considering water molecules.

研究结果表明，烷基化之所以能造成碱基错配是它可使碱基的质子迁移或烯醇互变现象容易发生，改变原有原子的电荷分布或配对模式，同时碱基自身的互变异构体会跟烷基作用，致使互变异构体能够稳定存在，影响正常碱基配对，引起碱基诱变，造成生理疾病的发生。

As the two charge distributions separate, leaving positive and negative sheaths.

当两种电荷分布开始时，就留下正离子鞘和负离子鞘。

Objective To investigate the effects of interleukin-1 β converting enzyme gene on the biologic characteristics of ovarian cancer cells.

目的 探讨白细胞介素-1 β转换酶的表达，对卵巢癌细胞生物学特性的影响。

Campylobacter: This illness is the most commonly identified cause of diarrheal illness in the world.

弯曲：这种病是最常见的原因查明腹泻病，在世界上。