A method of fitting shell model interatomic potential for H_2 molecule from electronic structure data 利用电子结构数据拟合H2分子的电子壳模型势函数参数
It is still used occasionally for measurements of wavelength or interatomic distance. (千分之一微米,十分之一纳米)现在仍被用来测量波长和原子间的距离。
Interatomic spacing is also on the order of about an angstrom. 原子内部间距,差不多也是一埃。
I want to plot energy in the system as a function of interatomic spacing. 我想把这个系统中的能量,按照原子间距来划分。
Atomic force microscopy is a kind of new experimental technique using the interatomic mutual action to observe the surface ultrastructure of the object. 原子力显微术是一种利用原子、分子间的相互作用力来观察物体表面超微结构的新型实验技术。
Construction of N-body Interatomic Potential for the Cu-Al and Pd-Ti Systems and Its Application for Phase Stability Study Cu-Al和Pd-Ti系统多体势的构建及在相稳定研究中的应用
DETERMINATION OF INTERATOMIC DISTANCE FUNCTION OF RARE-EARTH CIS-1, 4-POLYBUTADIENE BY RADIAL DISTRIBUTION FUNCTIONS DERIVED FROM ELECTRON DIFFRACTION Specifications for long range electro-optical distance measurement 电子衍射径向分布函数测定稀土顺1,4聚丁二烯的原子间距分布
So, the x axis is interatomic spacing, and the y axis is energy. 所以x轴是原子间距,而y轴是能量值。
Interatomic forces were considered as a function of the separation of atoms. 原子之间相互作用的力被认为是原子间距离的函数。
Interatomic Potential Function in Cluster Research 团簇研究中的原子间势函数
The contribution of atomic distortion effect to the interatomic Interaction has been studied systematically by using the Drude model and Born-Mayer potential. 用Drude模型和Born-Mayer势系统地研究了原子畸变效应对原子间相互作用的贡献。
A model of linear strain relaxation is proposed to obtain the interatomic longitudinal spacings of the strained superlattice. 在线性驰豫应变假设下给出了应变超晶格纵向原子间距的几何模型。
Their results show that interatomic repulsive of the rare gas can be expressed by the overlap integrals. 计算结果表明该重叠积分可以用来表示稀有气体原子间的排斥势。
It gave the intra-molecular vibrational frequencies for various parameters of interatomic potential. 计算了不同势参数下分子内部的振动频率;
Interatomic Distances of Molecule for Orthohydrogen and Parahydrogen 正氢和仲氢分子的核间距
A new method for the determination of interatomic separation-pressure relations is investigated and applied for alkali halides and MgO crystals. 给出了一种新的方法来决定固体的离子间距与压强的关系,并将这种方法应用到碱卤化合物和MgO晶体。
The influence of lone pair on bond energy cannot be an interatomic effect. 孤对电子对键能的影响不是原子间的效应。
The density of electronic state, the interatomic energy and the energy of APB have been presented. 给出了体系的电子态密度、原子间相互作用能和反相畴界能;
Study of interatomic potential and equation of state on crystal 晶体原子间相互作用势和物态方程研究
The research of interatomic potentials in metals and the development of it were commented synthetically. 对金属中原子间相互作用势的研究及发展概况做了综合评述。
The empirical interatomic potentials of metal crystals 金属晶体中的经验原子对势
Interatomic potential functions are crucial in cluster research. 原子间势函数在团簇结构和性质的理论研究中十分重要。
They have calculated interatomic charge density overlap integrals of all homogeneous rare gases in this paper. 对相同稀有气体原子间电荷密度的重叠积分进行了计算。
In multi-component BECs, the interatomic interactions include both the intraspecies interactions and the interspecies interactions. 对于多组分BEC,原子间的相互作用不仅存在种内相互作用,还存在种间相互作用。
The structure of carbon nanotubes, the features and contents of Monte Carlo and molecular dynamics methods, the classification and comparison of interatomic potential functions, as well as the study in CNTs by molecular simulation methods are summarized as an emphasis. 2. 重点阐述了在碳纳米管的模拟研究中广泛应用的蒙特卡罗方法和分子动力学方法的特点、常用的原子间势能函数的分类和比较以及有关的分子模拟方法在碳纳米管研究中的应用进展。
The research of interatomic potentials is an important part in material design. 原子间相互作用势的研究,是材料设计学的一个重要方向。
In this thesis, the dynamic structural transition in single crystal iron and dynamic failure in single crystal aluminum have been studied with molecular dynamics simulations, where the embedded-atom method was used to describe the interatomic forces. 基于分子动力学模拟及分析方法,对单晶铁的动态相变和单晶铝的动态破坏行为分别进行了模拟研究,其中铁和铝的原子间相互作用均采用嵌入原子法进行描述。
Experimentally, the controllable two macroscopical parameters are the external trapping potential and the strength of interatomic interactions. 实验上,可调控的宏观物理量有:囚禁BEC的外部势阱和可利用Feshbach共振技术来控制的原子间相互作用强度。
In this paper, the three-dimensional molecular dynamics simulation is used to study the deposition process of the thin epitaxial film of Cu/ Ni ( 111) and Ni/ Cu ( 111), the SC-EAM many-body potential function is used to calculate the interatomic forces. 本文以111外延生长Cu/Ni薄膜和Ni/Cu薄膜为对象,采用三维分子动力学模拟方法,原子间作用力采用SC-EAM多体势函数,利用建立的分子动力学模型和模拟方法,对薄膜的沉积过程进行了模拟研究。
Analysis of the real-space interatomic force constants confirms that the ionic radius of Sr and Ba are crucial for different A-O interactions. 通过对原子间力常数的分析,可以发现Ba和Sr的离子半径对A-O之间不同性质的相互作用至关重要。