Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F- (2009)

Content Provider	CiteSeerX
Author	Qi, Chuansong Guo, Wenli Xiong, Jieming Li, Wei Wu, Xinmin Gong, Liangfa
Abstract	Abstract: The structures, electron affinities and bond dissociation energies of BrO4F/BrO4F − species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-Br…O2…O2 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 (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The EAad value predicted by B3LYP method is 4.52 eV. The bond dissociation energies De (BrO4F → BrO4-mF + Om) (m = 1-4) and De- (BrO4F- → BrO4-mF- + Om and BrO4F- → BrO4-mF + Om-) are predicted. The adiabatic electron affinities (EAad) were predicted to be 4.52 eV for F-Br…O2…O2 ( 3 A' ← 4 A') (B3LYP method).
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Publisher Date	2009-01-01
Access Restriction	Open
Subject Keyword	Neutral-anion Energy Separation Bro4f Bro4-mf Om Bro4f Bro4f Corresponding Anion Electronic State Adiabatic Electron Affinity B3lyp Method Bond Dissociation Energy Eaad Value Density Functional Study F-br O2 O2 Bond Dissociation Density Functional Theory Planar F-br O2 O2 Vertical Electron Affinity Bro4f Bro4f Specie Neutral Molecule Electron Affinity Dzp Basis Set Vertical Detachment Energy
Content Type	Text
Resource Type	Article