相互作用能

利用固-液界面吸附动力学方程，求取表观吸附速率常数（k），以及吸附剂-吸附质相互作用能（-U）。

The rate constant of apparent adsorption and the interaction energy between adsorbent and adsorbate were evaluated by the kinetic equation of adsorption behavior in solid-liquid system .

CdSe量子点系统的库仑相互作用能的量子尺寸效应

Quantum Size Effects on the Coulomb Interaction Energy of Electron and Hone in the CdSe Semiconductor Crystallites Quantum Dots

对称PB方程在带电胶粒相互作用能计算中的应用

Application of symmetrical Pb equation to calculation of interactive energy of charged colloidal particles

三倍的相互作用能E除以k，T的平方，因为有些事情我想说明。

Three E int over k T squared , because there are some things I want to point out about it .

柱形量子线中极化子的电子与LO声子之间相互作用能

Electron-phonon Interaction Energies of Polaron in Cylindrical Quantum Wires

发现表观吸附速率常数（k）与吸附剂-吸附质相互作用能（U）存在线性关系。

There is a good linear relation between the apparent adsorption rate constant ( k ) and adsorbent-adsorbate interaction energy ( U ) .

只需要T很高，它只要kT比相互作用能E大的多。

It 's really just T greater than , much bigger than , kT is much bigger than E interaction .

研究表明，随模型参量的不同，DM相互作用能加强或削弱二聚化位移。

It is shown that the DM interaction may enhance or suppress the dimerization depending on the parameters of the model .

在柱面坐标系下，点电荷的相互作用能是z和ρ的具有极点的二重积分。

The interaction energy of two point charged particles is the double integral of z and ρ with poles in the cylindrical coordinate system .

X原子的作用降低了πH键相互作用能，而电子相关效应增加了πH键相互作用能。

The effect of the X atoms reduces the interaction energy of π - H Bond , but the electric correlative effect increases the interaction energy of π - H Bond .

用规则溶液模型可以预测相图中的液相线，分析了液相线方程中分子间相互作用能ue的作用和物理意义。

The roles and characteristics of interaction energies in the equations of liquidus lines were analysed .

在MMPBSA计算中，受体和抑制剂之间的非键相互作用能采用分子力学（MM）的方法得到；

In MM / PBSA calculations , the sum of nonbonded energies between inhibitor and receptor were computed using molecular mechanics ( MM ) .

同时还计算了SEBS／LDPE以及SEBS／PS共混物的相互作用能密度β。

The values of interaction energy density β for the blends of SEBS / LDPE and SEBS / PS were calculated .

相互作用能的结果表明，阳离子交换的分子筛对含硫杂环芳香族化合物吸附能力的顺序为Cu（I）-Y>Ag（I）-Y。

The calculated interaction energies indicated that the adsorption ability of the ion exchanging Y zeolites for thiophenic compounds followed the order : Cu ( I ) - Y > Ag ( I ) - Y.

用单纯形法回归计算Wilson相互作用能项参数，从而计算得到平衡汽相组成。

The parameters of interaction energy of Wilson 's model were calculated by the simplex fitting method and therefore the equilibrious vapor composition of this system was determined .

通过几何构型及相互作用能分析了12种复合物的稳定性；自然键轨道理论分析了复合物的电荷转移和偶极距的变化；AIM进一步分析了相互作用的本质。

It has analyzed the stability of twelve complexes through configuration and interaction energy , natural bond orbital ( NBO ) analyzes charge transfer and change of dipole for these complexes . The atoms in molecules theory has been used to analyze the nature of the interaction .

基于我们的结果，预测了主体TPP和客体分子间的相互作用能以TPP-H2TPP-N2TPP-CH4TPP-CO2的顺序递增。

On the basis of our results , the interaction energy between the host TPP and the guest molecules was predicted in the increasing order of TPP-H2 TPP-N2 TPP-CH4 TPP-CO2 .

氢原子和八面体空隙之间的相互作用能是负值（4～8kJ／mol），表明它们之间相互吸引；

The interaction energy between hydrogen atoms and octahedral interstices is negative ( 4 ~ 8kJ / mol ) indicating attractive interaction .

本文用密度泛函理论框架下的离散变分方法（DVM）研究了bccFe[100]（001）刃型位错体系的电子结构，给出了结合能、原子间相互作用能以及电荷转移信息。

The electronic structure of the bcc Fe ( 001 ) edge dislocation core is investigated using the first principles discrete variational method ( DVM ) .

利用ABINITIO方法研究了羟基自由基（HO~·）与水分子相互作用能，并与二聚水分子做了对照研究。

The interaction between hydroxyl radical ( HO ) and water molecule ( H_2O ) has been studied by using ab initio method , and has been compared with the interaction between water molecules .

电子自旋能量与电子和LO（体纵光学）声子之间的相互作用能之比以及与声子之间的相互作用能之比都随z增加而减小。

The ratio of electron spin energy to the interaction energy between electron and LO ( longitudinal optical ) phonon decreases with increasing z , so does the ratio of electron spin energy to the interaction energy between polarons .

运用Counterpoise方法消除基组重叠误差，得到阴阳离子间的相互作用能为346.78kJ/mol。

Using counterpoise correction method to estimate the basis set superposition error , the interaction energy between the cation and anion is 346.78 kJ / mol.

团簇靶具有体密度大，激光吸收率高（＞80%），无残骸等特点，激光与其相互作用能产生高能离子（MeV量级），中子以及非常强的X射线辐射。

With high bulk density , high laser deposition rate and no debris , cluster target displays many advantages in the interaction with laser , which is able to produce high-energy ion ( MeV magnitude ), high-yield neutron and strong X-ray radiation .

在第四节中研究抛物量子点中与LO声子强耦合极化子的振动频率、相互作用能和有效质量的性质。

In section 4 , the properties of the vibration frequency , the interaction energy and the effective mass of the polaron in a parabolic quantum dot , which is a strong-coupling with LO phonon , are reached .

这种方法首先将分子体系中分子相互作用能的概念推广到官能团溶液，再联系UNIFAC法的相互作用参数，得到官能团预选的分子判据；

It includes two parts . One is to get a criterion by establishing a connection between the interaction energy of molecules in group solution and the interaction parameters in UNIFAC method ;

经基组叠加误差（BSSE）和零点能校正后，1H-和2H-四唑与水二聚体分子间最大相互作用能为-37.68kJ/mol。

After BSSE and ZPE correction , the greatest corrected intermolecular interaction energies of tetrazoles-water dimers and -37.68 kJ / mol kJ / mol.

利用电导实验技术，跟踪观察弱酸性树脂吸附低浓度游离碱的行为，研究温度对吸附的影响，测定吸附活化能（Ea）和吸附剂-吸附质相互作用能（U）。

The behavior of adsorption of low concentration free base by weak acidic resin was followed by conductivity technique . The effect of temperature on adsorption was studied , adsorbed activation energy ( E a ) and interaction energy of adsorbent adsorbate ( U ) were determined .

在此基础上，利用扩展DLVO理论计算了各种药剂作用前后滑石颗粒间的相互作用能，探讨了滑石在水介质中分散与聚集的机理。

Interaction energies between talc particles have been calculated by the extended DLVO theory and , additionally , the dispersion and congregation mechanism of talc in water has been researched .

根据SAK模型导出了分维度与相互作用能的关系，结果表明：随着粒子间相互吸引能的增加，聚集的分维度减小。

According to SAK model , a relation between the fractal dimension and the attractive energy is derived , which indicates that the fractal dimension decreases as the attractive energy increasing .

经MP2电子相关和基组叠加误差（BSSE）以及零点能（ZPE）校正，求得分子间相互作用能；

The intermolecular interaction energy is calculated with MP2 electron correlation correction , basis set superposition error ( BSSE ) correction and zero point energy ( ZPE ) correction .