原子间相互作用势采用EAM势。
分子间的相互作用势也是物态方程理论计算的基础。
The molecular interaction is the rudiment of theoretical calculation of matter function.
对优化得到的稳定配合物计算了钙离子与二嗪的结合能和相互作用势。
Binding energy and interaction potential of calcium cation and diazine ring are based on the calculation of all the complexes of optimized structures.
调查了溶剂-溶质相互作用势、溶剂密度、溶质粒子尺寸对过量平均力势的影响。
Effects of solvent-solute interaction detail, solvent bulk density, and solute size on the excess PMF are investigated.
本文利用分子间相互作用势模型研究了固体C_（60）的各种可能的取向状态。
The possible orientations in solid C60 were studied by using the model of classical molecular interaction.
在合理选择原子间相互作用势计算方法的基础上，改进了原子迁移激活能的计算方法。
A great improvement was made on calculation of the activation barriers for the surface atoms diffusion.
根据c(60)晶体升华焓的实验值求得了C(60)分子间相互作用势的解析表达式。
An analytic interaction potential between C_ (60) molecules is obtained by using the experimental sublimation enthalpy.
它们的特性依赖于这个非线相互作用势，在此时存在超声速、声速和次声速的孤立子运动。
Its properties depending on the non-linear interaction potentials, there are the supersonic, sonic and subsonic soliton motion in the protein molecules.
作为对模型的进一步检验，对核一核相互作用势做了静态研究，并与亲近势的结果做了比较。
As a further test for the model, the nucleus-nucleus interaction potential is also calculated, and compared with the proximity potential as well.
上述这些宏观性质，可以从原子分子结构，辐射跃迁几率和原子间相互作用势等基本参数求出。
All of the above macroscopic properties can be calculated from the basic informations about the atomic and molecular structures, radiation transition probabilities and interatomic potentials.
计算了三体相互作用势在SU（6）对称态中的平均值，研究了三体相互作用势对重子谱的影响。
The expectation values of the three body potential in SU(6) symmetric states have been calculated, and the correction of the three body potential to the baryon spectrum is studied.
利用原子间相互作用势以及能量等效原理，得到了基于广义连续介质模型的单壁碳纳米管的本构关系。
Based on the established relationship between the atomic potential and the macroscopic continuum strain energy density, analytical expressions for the tangent modulus tensors are derived.
计算表明，陈氏三维晶格反演比CGE方法具有更快的收敛性，容易获得较高精度的原子间相互作用势。
The calculated results indicate that Chen's lattice inversion method was exact for radial interatomic potential of alkali metals with much faster convergence than CGE method.
测得这种能量转移过程的速率系数和碰撞截面，可以获得原子之间以及原子与分子之间相互作用势的许多信息。
We can obtain a lot of information about interactional potential between atoms or atoms and molecules by measuring rate coefficients and cross sections.
因此，在材料的静力学、动力学以及统计力学的研究中，各种各样等效的原子间相互作用势仍然起着重要的作用。
Therefore the effective inter atomic potentials are widely used and playing an important role in the investigation of the statics, dynamics and statistical mechanics for various materials.
这个动力学机理可以运用类似经典粒子在等效相互作用势中运动的来说明，并由原子布居数转移率的演化来证明。
The dynamic mechanism is demonstrated by performing a coordinate of classical particle moving in an effective potential field, and confirmed by the evolution of the atom population transferring ratio.
本文讨论准一维聚合物中的一维电子通过形变势与三维声学声子相互作用。
The interaction of a one-dimensional electron with three-dimensional phonons via deformation potential in quasi one-dimensional polymers is discussed.
在分子动力学模拟中，采用内嵌原子势描述纳米铜线的原子间相互作用。
The interatomic interactions of molecular dynamics model are described by embedded atom potential given by Doyama et al.
建立了浮堤与波浪相互作用的数学模型，求解各部分流域速度势。
Mathematical model of wave interaction with floating breakwater was built and velocity potentials are calculated.
该方法比较容易推广构造多原子相互作用体系解析势。
This method is easily extended to construct the analytic potential of four-atom interaction system.
研究结果表明，激子-纵光学声子相互作用通过屏蔽的库仑势减少了激子结合能及其相应的斯塔克能移。
Theoretical results show that the exciton-phonon coupling reduces both the exciton binding energies and the Stark shifts by screening the Coulomb interaction.
对于具有库仑相互作用的准一维电子体系，本文提出了一种新的模型，得到了准一维体系的电子有效库仑势形式。
For the quasi one-dimensional electron systems with coulomb interaction, a new model is presented. The form of effective coulomb potential is derived.
研究结果表明，相互作用对各个特征量的影响既有共同的规律，又有不同的个性表现，而这些共同的规律与谐振势约束下的系统有着明显的不同。
It is shown that there are common regulations of the effects on each eigenvalue due to the inter-particle interactions, and in addition, there are different individual behaviors.
本文采用改进了的线性组合算符法导出了极性半导体中与形变势相互作用的表面极化子的有效哈密顿量。
An effective Hamiltonian of surface polaron interacting with the deformation potential in polar crystals was derived by using improved linear combination operator method.
应用作者提出的二阶势理论，本文研究了各向同性弹性介质中P波与SV波的非线性相互作用，得到了相互作用波的表达式。
Using the second-order potential theory proposed by the author, this paper gives an investigation to the nonlinear interaction of P and SV waves in isotropic elastic media.
铝原子间的相互作用采用嵌入原子法(EAM)多体势计算。
An embedded atom method (EAM) potential is employed for computing atomic interaction in aluminum.
采用改进了的线性组合算符和微扰法导出了极性晶体中与形变势相互作用的表面极化子的有效哈密顿量。
An effective Hamiltonian of surface polaron of interacting with the deformation potential in polar crystals is derived by using improved.
在这些低维半导体结构中，除了库仑相互作用外，杂质能级还受限制势和结构尺度的影响。
In these low-dimensional structures, besides coulombic interactions, the impurity levels are affected by confining potentials and the dimension of the structures.
讨论了芴酮衍生物的电子亲合势、脂肪胺的电离势及其空间位阻对相互作用的影响。
The influence of electron affinity of nitrofluorenone derivatives, ionization potential of aliphatic amines and ste-ic hindrance on their interreactions have been discussed.
其结果支持了光学模型势在奇异原子中应用的正确性，进而表明核子问的强相互作用力为吸引力。
The result coincides with the experimental date and supports greatly the optical model potential in the application of mesonic atom.
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