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Int. J. Mol. Sci. 2009, 10, 3128-3148; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Density Functional Study of Structures and Electron Affinities of BrO F/BrO F- 4 4 Liangfa Gong, Jieming Xiong *, Xinmin Wu, Chuansong Qi, Wei Li and Wenli Guo College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, China; E-Mails: gongliangfa@ (L.G.); wuxinmin@ (X.W.); qichuansong@ (C.Q.); liwei77@ (W.L.) * Author to whom correspondence should be addressed; E-Mail: xiong_jm@126.com; Tel. +86-10-8129-2131; Fax: +86-10-8129-2131 Received: 13 May 2009; in revised form: 29 June 2009 / Accepted: 6 July 2009 / Published: 8 July 2009 Abstract: The structures, electron affinities and bond dissociation energies of BrO F/BrO F− species have been investigated with five density functional theory (DFT) 4 4 methods with DZP++ basis sets. The planar F-Br…O …O complexes possess 3A 2 2 electronic state for neutral molecule and 4A 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).