净电荷

在比较几种测定土壤电荷零点方法的基础上，研究了中南地区几种土壤的正负电荷量、电荷零点（PZC）和净电荷零点（PZNC）。

Positive and negative charge amount , point of zero charge ( PZC ) and point of zero net charge ( PZNC ) of soils in central and southern China were studied on the basis of comparison of methods for the determination of PZC .

量化计算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符。

The orbital contribution and atomic net charge results had provided a good testimony for the coordinated condition in the crystal structure .

计算表明：随着N原子负的净电荷的减小，缓蚀效率提高；

Calculation showed that corrosion inhibition increased with the decrease of negative net charge of N atom ;

净电荷数在pH、温度和蛋白质浓度一定的条件下，随水解度的增加成正比例关系增大。

The net charge of EMP with certain PH , temperature and protein concentration is proportional to the DH .

并对这一类晶体的二次谐波发生和其亚结构单元[AH]+中N原子上的净电荷之间的依赖关系进行了估计。

The dependence of SHG on the net atomic charge of the N atom in the sub structural unit [ AH ] + is evaluated .

用CNDO/2法计算50种硝基芳烃化合物的净电荷（QC、QN及Q（-NO2））；

The net charges ( Qc , QN , Q-NO2 ) of 50 nitroaromatic compounds were predicted by the quantum chemical method CNDO / 2 ;

苯环各碳原子Ci的化学位移δi与其净电荷Qi值基本呈线性关系。

Linear relationship between the values of the chemical shift and net charges of the carbon atoms is investigated among these compounds .

结果表明，分子是否具有平面构型和广泛共轭体系、3′位C原子的净电荷、分子偶极矩等参数的差异是影响各异构体药效的主要因素。

Results show that the molecules whether or not have a plane configuration and conjugated system , the net charge at position 3 ′ and molecular dipole moment are the main factors to affect activity .

用电化学方法测定了异喹啉及其衍生物的缓蚀效率，用HMO、CNDO法作量子化学计算表明：随着N原子负净电荷的减少，缓蚀效率提高；

Abstract The structure parameters and corrosion inhibition of isoquinolines were determined by HMO , CNDO and electrochemical methods .

整个TATB分子上面离子的净电荷是正负相间的。

The ions in TATB are with positive and negative charges in turns .

先加入PAC后再加入CPAM时，浆料溶解净电荷变化很小，而Zeta电位变化较大。

If the CPAM was added after the PAC , the dissolved charge of the furnish changed little while the Zeta potential changed more .

目的：从极性原子净电荷预测药物在人体小肠中的吸收百分数和透过Caco-2单细胞层的渗透系数。

Objective : To predict human intestinal absorption and permeability coefficients in Caco-2 cell monolayers from net polar atomic charges of drug molecules .

结果表明：添加CPAM后，浆料Zeta电位增大，可溶净电荷变化不大，胶体滴定比值（CTR）明显增大；

The results show that after CPAM is added into pulp , Zeta potential increases and dissolved charge changes little . CTR increases obviously .

新闻纸浆的可溶净电荷、表面阳电荷和CTR随淀粉用量的增加而增加，表面阴电荷随淀粉用量的增加而减小。

The dissolving electric charge , surficial positive charge and CTR increased and surficial negative charge decreased with increase of the starch dosage .

本文用EHMO法确定了Mo（100）和W（100）面吸附噻吩的最优几何构型，结合能，净电荷分布等。

In this paper the optimum geometric pattern , bonding energy , net charge distribution of thiophene adsorbed on Mo ( 100 ) and W ( 100 ) are determined in EHMO method .

计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。

The atomic net charges , Mulliken 's overlap population and molecule frontier orbital energy were researched by the numbers .

在淀粉用量较低时，可溶净电荷变化比较缓慢，而纸浆表面电荷CTR的变化非常显著，用量大于0.5%后，可溶净电荷增加较快，而对CTR的影响很小。

When dosage of the starch was lower , the dissolving electric charge changed slowly and CTR of surficial charge of the pulp changed significantly .

结果表明：P原子净电荷QP、电荷密度、分子的最低空轨道能ELUMO与缓蚀率有较好的相关性。

The results showed that the rate of corrosion inhibitors had the better relativity with electric charge of P 、 charge density 、( E_ ( LUMO )) of the molecular .

本文通过半经验分子轨道法（CNDO／2）计算，得到了方铅矿和黄铁矿表面的电子结构、原子净电荷密度和前线分子轨道能量。

The surface electron structures on the surfaces of galena and pyrite , net charge density of atom and energy of frontier molecular orbital were obtained using CNDO / 2 calculation .

用INDO方法计算了硼酸镨苯并-12-冠-4配合物的电子结构、键级以及配位前后净电荷的分布。

In this investigation the electronic structure , the bond orders and the charge distributions of the complex of Pr ( NO3 ) 3 with Benzo - 12-crown-4 have been studied by INDO calculation .

计算表明，添加剂分子的前线轨道能级，Mulliken键级，原子净电荷等参数与其极压抗磨性能之间有密切关系；

The calculation indicated that their property of extremely-pressure ( EP ) and anti-wear property ( AW ) are closely related to their geometry structure , frontier orbital energy , atomic net charge and Mulliken bond order .

探讨了电位滴定（PT）法测定的零电荷点的物理意义，认为是零净电荷点（ZPNC）。

In this paper , the physical meaning of zero point of charge measured by acid - base potentiometric titration ( PT ) is discussed and it is considered to be zero point of net charge ( ZPNC ) .

从原子簇能量、原子净电荷、键级函数（双原子能量）等方面作了比较，取得了与Kastner相一致的结果，验证了K-A-F的换价对（VAP）理论。

By comparing energies of the clusters , net charges of atoms , bond order functions and other parameters , conclusion has been drawn which is in good agreement with that of Kastners , and thus supports his valence-alternation pairs theory .

此外，利用晶体结构分析所得分子中各原子的坐标，以半经验分子轨道法CNDO/2程序计算了分子总能量、净电荷分布以及Wiberg键级等，并以此讨论了分子的反应活性中心。

Net charge on each atom and wiberg population have been calculated by CNDO / 2 method . In addition , the relationship between the molecular structure and the reactive sites has been discussed .

从原子净电荷、Mulliken重叠布居和轨道电子数等角度讨论了A-GIC和AE-GIC的电子结构与成键特性，初步阐明了结构与性能的关系。

According to the atomic net charges , Mulliken overlap populations and electron numbers of valence obitals , the electronic structures and bonding characters were discussed to clarify the relations between structure and function of A-GIC and AE-GIC .

能输出不附加任何净电荷流的纯自旋流。

It drives a spin current without a net charge current .

每一个原子都会有一个很小的净电荷。

Each atom would have a very small net charge .

一种胶体，就其整体而言可认为不带净电荷。

A sol considered as a whole cannot have a net charge .

自由基氧净电荷对过氧化物引发剂活性的影响

Effect of oxygen net charge of free radical on the reactivity of peroxides

从极性原子净电荷预测药物在人体小肠中的吸收

Prediction of human intestinal absorption from net polar atomic charges of drug molecules