Determination of intermolecular potential parameters from the second acoustical virial coefficient 用第二音速维里系数确定分子间势能模型参数研究
Ab Initio Intermolecular Potential of Hydrogen Sulfide and the Properties of Liquid and Solid: A Monte Carlo Study 硫化氢的从头算分子间相互作用势及其液态和固态性质的蒙特卡罗研究
The Molecular Dynamics Method of Computer Simulation with the Exponential-Six Form of Intermolecular Potential in a Canonical Ensemble 六次指数势的正则系综分子动力学模拟
With dimensionless quantities, the effective interaction-range of intermolecular forces is discussed by changing the integration radius of this method, and the calculation effect with Van der Waals potential or Lennard-Jones potential to expressing the intermolecular interaction are also compared. 并通过定义非维度量和改变圆截球的半径分析了有关分子间作用力的有效作用范围,以及利用范德华势与Lennard-Jones势表示分子间作用力的表现效果问题;
New method to improve intermolecular potential model function 流体分子间势能函数改进的新方法
In simulation, No-charge short range intermolecular interactions and charge-charge short range interactions were calculated respectively by Lennard-Jones potential function ( or Buckingham Exp-6 potential function) and Columbian potential function. 模拟过程中,分别采用Lennard-Jones势能模型(或BuckinghamExp-6势能模型)及哥伦布势能函数计算分子间的非电荷近程相互作用势能及电荷间的近程作用势能。
The intermolecular force is described by Morse potential. 分子间的相互作用用Morse势描绘。
Ab Initio Study of the Structure and Decomposition of RDX and the Intermolecular Potential of Ar-N_2 and H_2O-H_2O RDX的电子结构和热解机理及Ar-N2,H2O-H2O分子间相互作用势的从头算研究
Studies on Intermolecular Electron Transfer Using Electrostatic Potential Approach ⅱ. Application to Photoelectric Conversion Simulating Systems 静电势方法研究分子间的电子转移Ⅱ.在光电转移模拟体系中的应用
Intermolecular Interaction Potential Surface of the He_2F~-Complex He2F~-体系的分子间相互作用势能面
The intermolecular potential energy surface for HeLi_2 has been calculated by supermolecule method and CCSD ( T) approach with a large basis set. 采用超分子单双迭代耦合簇CCSD(T)方法和大基组,计算得到了He-Li2体系基态的全程势能面。
The molecular systems are of the type of the Morse oscillator and the intermolecular exponential repulsive interaction potential. 分子系统具有Morse振子和分子间指数排斥相互作用势的类型。
From the point view of a potential-curve-based model, the difference is that whether they can jump over the intermolecular potential barrier or not, which depends on the intermolecular distance and the excitation photon energy. 这两种激子在一种基于势能曲线的模型上看,区别在于激发态电子是否能够跃过分子间势垒,而分子间距和激发光子能量决定了这个因素。
Intermolecular potential and different collision model is discussed. 讨论了分子间的作用势与分子碰撞模型。