摘要
该文简要描述了Lennard-Jones(12,6)势能参数的HB、TW、FP、IGS等计算方法,并对上述计算结果的可靠性进行了讨论,认为IGS、FP的结果最为令人满意,TW公式次之,HB公式再次。最后,在综合前人工作的基础上,针对各种不同对象采用对各自适合的计算方法,列出了300种常见液态物质势能参数σ与ε/k的最佳值。
In this paper, various methods (HB,TW, FP and IGS etc. )ofcalculating Lennard-Jones (12, 6) potential perameters were simply stated,and all foregoing method's relibility was discussed. It regarded that IGSmethod and FP method were the best,TW method took the second place, HBmethod was inferior to the above-mentioned. The best values of potential pa-rameters of over 300 liquid substances calculated by reasonable method werelisted herein.
关键词
临界常数
势能参数
分子
估算
potential garameter
calculation
critical constant
solubility
solvation
free melting energy
molecular diameter
