摘要
随着密度泛函理论的发展,密度泛函(DFT)方法能计算出比较精确的物质微观结构信息,广泛用于计算分子的量化信息。简要综述了密度泛函理论的基本框架及其发展过程,介绍了基组选择的方法,探讨了基组对机磷(膦)类萃取剂计算结果的影响。采用密度泛函理论的B3LYP方法,在6-31+G(d,p)、6-31+G(d)、6-31 G(d,p)、6-31 G(d)、6-31+G基组下,分别对二(1-甲基己基)膦酸(P215)进行了几何结构全优化,考察了不同基组对键长、振动频率、总能量、CPU使用时间的影响,发现键长对计算条件不太敏感,在6-31 G(d,p)水平上计算出的振动频率更接近实验值,总能量最低,结构最稳定,CPU耗时适中。分析结果表明,采用B3LYP/6-31+G(d,p)研究有机磷(膦)类萃取剂原子的键长、红外光谱等量化指数的变化规律是比较合适的方法。
With the development of the density functional theory（DFT）,the density functional method can provide accurate microscopic structure information for materials,it is widely used for calculating quantitative information of molecules.This paper reviews the basic framework and development process of the density functional theory briefly,introduces the method to select basis set,discusses calculation results influenced by the basis set.Optimized parameters for P215 are calculated at the level of B3 LYP/6-31 ＋ G （d,p）,6-31 ＋ G （d）,6-31G （d,p）,6-31 G（d）,6-31 ＋ G.The effects of different basis set on the bond length,vibration frequency,total energy,CPU usage time are investigated.It was found that bond length is not sensitive to the calculation condition.The vibration frequency is more close to the experimental values when calculated at the level of 6-31 ＋ G （d,p）,and the total energy is lowest,the structure is the most stable,CPU time consumption is moderate.After calculation and analysis,we conclude that it is more appropriate to adopt B3LYP/6-31 ＋ G（d,p） method for the calculation of organophosphate extraction agent＇ s quantitative indices such as bond length,infrared spectrum characteristic parameter,the frontier orbital distribution and so on.
出处
《矿冶》
CAS
2014年第1期50-54,共5页
Mining And Metallurgy
基金
国家自然科学基金(51174104)
国家自然科学基金(51304093)
高等学校博士学科点专项科研基金(20115314110001)资助
关键词
密度泛函理论
有机磷(膦)类萃取剂
基组
量子化学计算
KEY WORDS： the density functional method （DFT）
organophosphorus extraction agent
basis set
quantum chemical calculation
