双原子氟化物分子的密度泛函理论研究  

Density functional theoretical study of diatomic fluoride molecules

作　　者：张秀荣[1] 高从花[2] 刘小芳[2] 

机构地区：[1]江苏科技大学高等教育研究所,江苏镇江212003 [2]江苏科技大学材料科学与工程学院,江苏镇江212003

出　　处：《江苏科技大学学报（自然科学版）》2010年第1期102-106,共5页Journal of Jiangsu University of Science and Technology:Natural Science Edition

摘　　要：采用密度泛函理论(Density Functional Theory,DFT)的B3LYP方法在Lanl2dz和3-21G*基组水平上分别对10种双原子氟化物分子进行了优化和振动频率计算,得到了它们最稳定构型、键长和电子特性.结果表明:对于同一主族的元素,随着原子序数的增加,氟化物的稳定性下降,不同主族的则没有一个明显的趋势;本文计算的氟化物的电离能都很大,说明这些氟化物在化学变化中要失去电子成为阳离子是困难的.The geometries and frequencies of ten diatomic fluoride molecular were studied by hybrid density function B3LYP method at Lanl2dz and 3-21G＊ basis sets,and the most stable structures,bond lengths,and electronic properties were obtained.The results show that the stability of Fluoride decreases with the increment of atomic number in the same main group.However,it has no obvious trend in different main group.All the ionization energies of the fluorides are large.This indicates that they are difficult to lose electron in the chemical interaction.

关 键 词：氟化物 稳定构型 密度泛函理论 

分 类 号：O641[理学—物理化学]