电荷分布

Unfortunately, it has been shownthat these methods are not suitable to study about chemical bonds due to not involvingchemical bonds. In order to consider chemical bonds obviously, we have proposed an atom-bondelectronegativity equalization model on the basis of density-functionaltheory and electronegativity equalization principle. The main contents of our atom-bond electronegativity equalization model contain:(1)Considering the fact that there are varies of chemical bonds in molecules andpartitioning the molecular electron density as summations of atomic electron densitiesand chemical bond's electron densities, we obtained the basic equations of atom-bondelectronegativity equalization model: the expression of the total energy 〓, theexpression of the atom electronegativity 〓 and the expression of the bondelectronegativity 〓.

为了明确地考虑和处理分子中存在的化学键，以便能够更好地描述体系中的电荷分布进而准确地描述分子体系中的有关物理化学性质，尤其是与化学键有关的物理化学性质，我们在密度泛函理论和电负性均衡原理基础上提出了原子-键电负性均衡模型，原子-键电负性均衡模型的主要内容是：(1)考虑到分子体系中存在各种化学键这个事实，将分子空间看成是由原子区和化学键区组成的，将分子的单电子密度表达成为分子中各组成原子的单电子密度和各化学键的单电子密度的加和，从而得到了原子-键电负性均衡模型的基本方程：分子体系总能量〓和分子中原子电负性〓和化学键电负性〓表达式。

By density functional theory B3LYP method with 6-31G basis set, the geometry and electronic structure of the natural inhibitor and derivatives of Adenylosuccinate synthetase were optimized and their thermodynamic stability was also analyzed. The relationship between their electronic structures and bioactivities were discussed based on the Mulliken bond order, atomic net charge distribution and molecular surface electrostatic potential.

利用密度泛函B3LYP方法选择6-31G基组对腺苷酸琥珀酸合成酶天然抑制剂及其衍生物的结构进行优化，并对其稳定性进行了分析，同时采用Mulliken键序、原子电荷分布、表观静电势等对AdSS抑制剂及其衍生物电子结构与其生物活性相关性进行了理论研究。

On the charge distribution of the benzene ring is investigated.

分子的电荷分布是分子在主要山静电控制的一些反应中的化学活性的重要指标。

Moreover for derivatives of benzimidazole, density functional theory method calculations of the structure, atomic charge distributions and electronicspectra have been performed at B3LYP/6-311G*~* level. The results of the calculationshave been compared with experimental data and they are found to support each other,which provide useful information for the further study on derivatives ofbenzimidazole.

并运用密度泛函理论在B3LYP／6-311G~**料水平上，对化合物的优化几何、原子电荷分布及转移、电子光谱以及及在不同温度下的热力学性质进行了计算，从而为苯并咪唑类化合物的进一步研究提供了有价值的参考和理论数据。

This paper is on computing several quantities, such as global softness、charge distribution and hydrogen bond energy of polypeptides and base pairs of nuclei acid by using ABEEMσπ model.

本文即在前人的基础上进一步应用该模型计算生物分子多肽和核酸中碱基对的电荷分布、氢键能、整体软度等物理量。

Diaphragm nonlinear distortion caused by another reason is that the distribution of membrane surface charge heterogeneity.

引起振膜非线性失真的另一个原因是，振膜表面电荷分布的不均匀性。

And distribution of the charge is neglected.

体的大小和电荷分布忽略。

The influence of the wall charge distribution on the forming process and the spatio_temporal dynamics of t...

讨论了介质表面的壁电荷分布对发光斑图的形成及其时空动力学行为的影响。

The influences of chemical bonding, molecular structure and charge distribution on the electron correlation are also discussed.

分析了化学键类型、几何结构、电荷分布等因素对电子相关能的影响。

The electro-acoustic pulse method is used to observe the space charge distribution in samples.

用电声脉冲法测量了样品中的空间电荷分布。

The reasons of iron ions content overproof in grade Ⅱ desalting water system,such as variation water quality,contamination of regenerant , operation adjustment of pretreatment system and switching operation of bed were discussed.

对二级脱盐水系统中铁离子含量超标的原因，如来水水质发生波动、再生剂受到污染、预处理系统操作调整、床体运行切换等进行了论述。

You were hired to drum up new business, so go and do it.

公司雇你招徕新业务，你就做你的事好了。