采用从头计算方法研究液态氦原子间等效对势

田春玲; 刘福生; 蔡灵仓; 经福谦

doi:10.11858/gywlxb.2006.01.004

采用从头计算方法研究液态氦原子间等效对势

doi: 10.11858/gywlxb.2006.01.004

1.
西南师范大学物理系，重庆 400715；
2.
中国工程物理研究院流体物理研究所冲击波物理与爆轰物理实验室，四川绵阳 621900；
3.
西南交通大学高压物理实验室，四川成都 610031

详细信息

通讯作者:
田春玲

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出版历程
- 收稿日期: 2004-10-21
- 修回日期: 2005-01-10
- 发布日期: 2006-03-05

Ab initio Calculation of the Effective Inter-Atomic Pair Potential in Liquid Helium

1.
Department of Physics, Southwest Normal University, Chongqing 400715, China;
2.
Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang 621900, China;
3.
Laboratory of High Pressure Physics, Southwest Jiaotong University, Sichuan 610031, China

More Information

Corresponding author: TIAN Chun-Ling

摘要

摘要: 提出了一种具有体心立方排列的原子团簇He9模型，用于模拟液氦中邻近原子的近程平均分布特征，并运用量子从头计算方法和原子团簇理论计算技术，首次从理论上计算了液态氦原子间等效作用对势。计算给出的等效对势能较好地再现液氦的等温压缩线及冲击压缩线，所提出的液体等效结构的原子团簇模型能比较合理地描述液氦近程结构特征以及原子间多体相互作用规律。还将理论对势函数与经验Exp-6势进行了比较。
- 等效对势 /
- 液氦 /
- 从头计算 /
- 原子团簇
Abstract: Ab initio Hartree-Fock self-consistent-field (SCF) technique and the atomic cluster method have been applied to study the effective inter-atomic pair potential in liquid helium. The atomic cluster (He)9 with BCC geometry (only taking the first neighbors into account) is used to stimulate the average atomic configuration in liquid states. A theoretical effective potential is derived based on the new average coordination model and many-body series expansion approach. The obtained pair potential is very close to the experimental calibrated Exp-6 potential, by which both the isotherm and Hugoniot of liquid helium are well described.
- pair potential /
- fluid helium /
- ab initio calculation /
- atom cluster

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参考文献(15)

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