固氪物态方程的关联量子化学计算

武娜; 杨皎; 肖芬; 蔡灵仓; 田春玲

doi:10.7498/aps.63.146102

摘要

运用多体展开理论和量子化学方法–超分子单、双（三重）激发微扰处理耦合簇CCSD（T）方法，首次系统地计算了面心立方固氪在较宽（从晶格平衡位置到体积压缩率超过3倍）区间的两体、三体和四体相互作用对结合能和物态方程的贡献大小，包括Hartree-Fock 自洽场项和范德瓦耳斯长程关联作用项；并与实验数据进行比较. 结果表明，在考虑到两体、三体、四体相互作用能后，多体展开理论以及CCSD（T）方法对平衡位置结合能测量数据0–130 GPa整个研究区间的实验物态方程数据都做出令人满意的描述.

关键词:

Abstract

The two-, three- and four-body interaction energies in face-centered cubic (fcc) krypton are evaluated using the many-body expansion method and the coupled cluster theory with full single and double excitations plus perturbative treatment of triples, and both self-consistent-field (SCF) Hartree-Fock energy and correlation one are accurately determined in a wide volume range (from 27 to 4 cm3/mol). All different three- and four-atom clusters existing in the first three and two nearest and two neighbor shells of fcc lattice are considered. It is found that the three-body interaction energy is positive at low compression, where the dispersive forces play a dominant role, with increasing the compression the three-body contribution becomes attractive, and the SCF energy overwhelms the dispersive one. At pressures higher than 30 GPa, the four-body contribution becomes important and significantly cancels the over-softening effects of the three-body potential. It shows that the combination of the four-body effects with two- and three-body interactions leads to an excellent agreement with the measurements from the equation of state in the whole experimental range of 0-130 GPa.

Keywords:

PACS:

作者及机构信息

1.
西南大学物理科学与技术学院, 重庆 400715;

2.
中国工程物理研究院流体物理所, 绵阳 621900

基金项目: 国家重点基础研究发展计划（批准号：2011CB808201）和重庆市自然科学基金（批准号：CSTC2009BA4005）资助的课题.

Authors and contacts

1.
School of Physical Science and Technology, Southwest University, Chongqing 400715, China;

2.
Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China

Funds: Project supported by the National Basic Research Program of China (Grant No. 2011CB808201) and the Natural Science Foundation of Chongqing, China (Grant No. CSTC2009BA4005).

参考文献

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[3]	Aziz R A, Slaman M J 1986 Molecul. Phys. 58 679
[4]	Loubeyre P 1988 Phys. Rev. B 37 5432
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[6]	Freiman Y A, Tretyak S M 2007 Low Temperat. Phys. 33 545
[7]	Qian P, Liu J L, Shen J, Bai L J, Ran Q, Wang Y L 2010 Chin. Phys. B 19 126001
[8]	Li Z J, Li J H 2008 Chin. Phys. B 17 2951
[9]	Dong C 2006 Chin. Phys. B 15 3005
[10]	Schwerdtfeger P, Gaston N, Krawczyk R P, Tonner R, Moyano G E 2006 Phys. Rev. B 73 064112
[11]	Slavicek P, Kalus R, Paska P, Odvarkova I, Hobza P, Malijevsky A 2003 J. Chem. Phys. 119 2102
[12]	Tao F M 1999 J. Chem. Phys. 111 2407
[13]	Hellmann R, Bich E, Vogel E 2008 Molecul. Phys. 106 133
[14]	Rosciszewski K, Paulus B, Fulde P, Stoll H 2000 Phys. Rev. B 62 5482
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[19]	Schwalbe L A, Crawford R K, Chen H H, Aziz R A 1977 J. Chem. Phys. 66 4493
[20]	Anderson M S, Swenson A C 1974 J. Phys. Chem. Solids 36 145
[21]	Polian A, Besson J M, Grimsditch M, Grosshans A W 1988 Phys. Rev. B 39 1332

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