高压物理学报2017，Vol.31Issue(4)：396-402,7.DOI:10.11858/gywlxb.2017.04.007
高压固氩物态方程的量子理论计算
Quantum Calculation for Equation of State of Compressed Solid Argon
摘要
Abstract
Based on the first-principles and using the double cluster with full single and double excitations plus perturbative treatment of triples (CCSD(T)) and the aug-cc-pVQZ basis set,many-body contributions to the cohesive energy,the zero-point vibration energy and the equation of state of solid argon were accurately calculated with the atomic distance R from 0.20 nm to 0.39 nm under high pressure.The results show that the contribution of the many-body interaction to the cohesive energy is an exchange convergent series,and the proportion of the zero-point vibration energy in the total energy is small but by no means negligible.Under high pressure,the compression characteristics of solid argon is over-hardened when only the two-body interaction is considered.By introducing the three-body interaction,the maximum pressure under which our calculations make a satisfactory description of the experiment data can reach 60 GPa.Further,when the fourbody interaction is taken into account,the application scope will be expanded to 0-114 GPa.At 114 GPa,the difference between our calculation and that of the experiment is only about 3 GPa,and the relative error is merely 3％.Besides,this work has a broader application scope than the density functional theory,which at present shows a good agreement with the experimental result only in the pressure range of 50-114 GPa.关键词
固氩/超分子单、双(三)重激发耦合簇理论/多体结合能/零点振动能/物态方程Key words
solid argon/CCSD(T)/many-body cohesive energy/zero-point vibration energy/equation of state分类
化学化工引用本文复制引用
郑兴荣,陈海军,高晓红,李继弘,宋小永..高压固氩物态方程的量子理论计算[J].高压物理学报,2017,31(4):396-402,7.基金项目
国家自然科学基金(11565018) （11565018）
陇东学院青年科技创新项目基金(XYZK1501) （XYZK1501）
