title: Density functional study of structures and electron affinities of BrO₄F/BrO₄F-.
abstract: The structures, electron affinities and bond dissociation energies of BrO(4)F/BrO(4)F(-) species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-Br...O(2)...O(2) complexes possess (3)A' electronic state for neutral molecule and (4)A' state for the corresponding anion. Three types of the neutral-anion energy separations are the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The EA(ad) value predicted by B3LYP method is 4.52 eV. The bond dissociation energies D(e) (BrO(4)F --> BrO(4-m)F + O(m)) (m = 1-4) and D(e) (-) (BrO(4)F(-) --> BrO(4-m)F(-) + O(m) and BrO(4)F(-) --> BrO(4-m)F + O(m) (-)) are predicted. The adiabatic electron affinities (EA(ad)) were predicted to be 4.52 eV for F-Br...O(2)...O(2) ((3)A'<--(4)A') (B3LYP method).
authors.affiliation: College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, China.
authors.forename: Liangfa
authors.initials: L
authors.lastname: Gong
authors.affiliation: College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, China.
authors.forename: Jieming
authors.initials: J
authors.lastname: Xiong
authors.affiliation: College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, China.
authors.forename: Xinmin
authors.initials: X
authors.lastname: Wu
authors.affiliation: College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, China.
authors.forename: Chuansong
authors.initials: C
authors.lastname: Qi
authors.affiliation: College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Li
authors.affiliation: College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, China.
authors.forename: Wenli
authors.initials: W
authors.lastname: Guo
mesh_terms: D017605:Bromine Compounds / Q000737:chemistry*; D017611:Fluorine Compounds / Q000737:chemistry*; D008956:Models, Chemical; D010087:Oxides / Q000737:chemistry*
chemical_list: D017605:Bromine Compounds; D017611:Fluorine Compounds; D010087:Oxides