中文摘要：

对PFn和PFn-（n=1～6）的基态结构进行了高精度的理论计算,得到了它们的结合能和中性分子的电子亲和势,分析了它们的电子结构.结果表明,中性PF3,PF5分子和阴离子PF2^-,PF4^-,PF6^-中电子形成稳定的闭壳层结构,比较稳定,PF3不能形成阴离子;虽然PF5的绝热电子亲和势为正,但垂直电子亲和势为负,PF5不能直接俘获电子形成阴离子;PF6不稳定,但PF6-与PF4-形成最稳定的阴离子,这与Cs＋离子束轰击KPF6实验中,PF6^-与PF4^-的产额最高的结论一致.

英文摘要：

Geometrical structure of PFn and PFn^- （n= 1-6） is optimized and their electronic structure is studied using high level ab-inito methods. The results show that the electrons in PFa ,PF5 and PF2^- , PF4^- , PF6^- form closed shell and these species are very stable; PFa is unstable as it＇s energy is higher than the corresponding neutral; the structures of PF5^- and PF5 are quite different, and the VEA of PF5 is negative, PF5^- can＇t be formed through catching an electron by PF5 ; PF6 is not stable, but PF6^- and PF4^- are the most stable anions according to the average bond strength. These results are in agreement with the anion intensity produced by Cs^＋ sputtering on KPF6.