Structures, electron affinities and vibrational frequencies of SF₅OX/SF₅OX^- (X=F, Cl, Br)

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 (EA_ad) 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 1602 km/mol (SF₅OF^-), 1868 km/mol (SF₅OCl^-) and 1916 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. Copyright Protection.