原子与分子物理学报Issue(5)：896-902,7.DOI:103969/j.issn.1000-0364.2015.10.030
基于原子晶体构型的高压固氩中的多体相互作用
Many-body interaction of highly compressed solid argon based on atomic crystal configuration
摘要
Abstract
X-ray diffraction experiments shows that solid argon is a face-centered cubic crystal structure ( fcc structure). At present, crystal argon is studied involving two-, three- and four-body potentials. Using the many-body expansion method and the double cluster with full single and double excitations plus perturbative treatment of triples ( CCSD( T) ) , the properties of fcc structure for solid argon which include geometrical config-uration, geometrical parameters, potential energy of three- and four-body potentials and the proportion of all configurations at different volumes were accurately calculated. It is concluded that the configuration 1 , 6 , 12 and 23 play most important role in all three-body potential configurations. The calculation results of three-body po-tential, exchange potential and dispersion potential are in good agreement with the analytic experience potential in long-range part, but have small differences in short-range part. The configuration 1, 2, 4, 5, 7 and 8 play very important role in all four-body potential configurations, and there is not analytic experience potential to compare between the calculated results of four-body potential, exchange potential and dispersion potential. U-sing the data of these special configurations in combination with other configurations can fit a more accurate three-body experience potential function and its parameters, and also provide important reference value about fit four-body experience potential function and its parameters.关键词
固氩/fcc晶格结构/CCSD( T)/三体势/四体势Key words
Solid argon/Face-centered cubic crystal structure/CCSD ( T )/Three-body potential/Four-body potential分类
化学化工引用本文复制引用
郑兴荣,付云,付文羽,李向富,李继弘..基于原子晶体构型的高压固氩中的多体相互作用[J].原子与分子物理学报,2015,(5):896-902,7.基金项目
庆阳市自然科学基金(ZJ201306) （ZJ201306）
