Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-

Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-

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 3A' electronic state for neutral molecule and 4A' state for the...

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Bibliographic Details
Main Authors: Wei Li, Chuansong Qi, Xinmin Wu, Jieming Xiong, Liangfa Gong, Wenli Guo
Format: Article
Language:English
Published: MDPI AG 2009-07-01
Series:International Journal of Molecular Sciences
Subjects:
density functional theory
bromine fluorine oxides
DFT-based descriptors
EA
Online Access:http://www.mdpi.com/1422-0067/10/7/3128/

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