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

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-po...

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Bibliographic Details
Published inChinese physics letters Vol. 34; no. 12; pp. 24 - 27
Main Author 杨莉;刘慧;周慧玲;孙庆强;彭述明;龙兴贵;周晓松;祖小涛;高飞
Format Journal Article
LanguageEnglish
Published 01.12.2017
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ISSN0256-307X
1741-3540
DOI10.1088/0256-307X/34/12/123401

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Summary: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.
Bibliography:11-1959/O4
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.
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/34/12/123401