An Isotropic Empirical Intermolecular Potential for Solid H_2 and D_2: A Classical Molecular Calculation  

作　　者：杨莉 刘慧 周慧玲 孙庆强 彭述明 龙兴贵 周晓松 祖小涛 高飞 

机构地区：[1]School of Physical Electronics, University of Electronic Science and Technology of China [2]School of Science, Huaihai Institute of Technology [3]Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics [4]Department of Nuclear Engineering and Radiological Sciences, University of Michigan

出　　处：《Chinese Physics Letters》2017年第12期24-27,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No U1430109

摘　　要：We develop an isotropic empirical potential for molecular hydrogen（H_2） and deuterium（D_2） by fitting to solidstate data, which is appropriate for classical molecular dynamics（CMD） approach. Based on the prior isotropic intermolecular potential used in self-consistent phonon approximation, a zero-point energy term and an embedded energy term are introduced to describe the H_2-H_2 and D_2-D_2 interactions in CMD simulations. The structure,cohesive energy and elastic properties of solid H_2（D_2） are used as the fitting database. The present method is tested by calculating the melting point of solid H_2, and the pressure and bulk elastic modulus as a function of volume. The developed potentials well reproduce many properties of solid H_2 and D_2.We develop an isotropic empirical potential for molecular hydrogen（H_2） and deuterium（D_2） by fitting to solidstate data, which is appropriate for classical molecular dynamics（CMD） approach. Based on the prior isotropic intermolecular potential used in self-consistent phonon approximation, a zero-point energy term and an embedded energy term are introduced to describe the H_2-H_2 and D_2-D_2 interactions in CMD simulations. The structure,cohesive energy and elastic properties of solid H_2（D_2） are used as the fitting database. The present method is tested by calculating the melting point of solid H_2, and the pressure and bulk elastic modulus as a function of volume. The developed potentials well reproduce many properties of solid H_2 and D_2.

关 键 词：An Isotropic Empirical Intermolecular Potential for Solid H2 and D2 

分 类 号：TQ511.1[化学工程]