Structures,Electron Affinities and Vibrational Frequencies of SF_5OX/SF_5OX^-(X=F,Cl,Br)

摘要

The molecular structures,electron affinities,vibrational frequencies and IR intensities of the SF5OX/SF5OX-(X=F,Cl,Br)species have been determined by four different density functional theory(DFT)methods(B3LYP,BHLYP,BP86,BLYP)in conjunction with DZP++ basis set.The BHLYP method predicts the best geometry parameters.The adiabatic electron affinities(EAad)predicted by the B3LYP/DZP++ method are 4.36 eV(SF5OF),4.13 eV(SF5OCl),4.12 eV(SF5OBr),respectively.Large electron affinity implies the corresponding anions are stable.The total intensities in the near IR "window" of the anions SF5OX-(X=F,Cl,Br)at B3LYP level are 1 602 km/mol(SF5OF-),1 868 km/mol(SF5OCl-)and 1 916 km/mol(SF5OBr-),respectively,larger than those of the corresponding neutrals.It suggests that SF5OX/SF5OX-(X=F,Cl,Br)may be used to "warm" Mars.