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Density functional theory study of the structures and stabilities of CuO \documentclass{article}\pagestyle{empty}\begin{document}$_{3}^{-}$\end{document} and CuO 3
Author(s) -
Cao Zexing,
Solà Miquel,
Xian Hui,
Duran Miquel,
Zhang Qianer
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2001)81:2<162::aid-qua8>3.0.co;2-a
Subject(s) - dissociation (chemistry) , density functional theory , chemistry , bond dissociation energy , protein subunit , computational chemistry , binding energy , crystallography , physics , atomic physics , biochemistry , gene
Hybrid density functional theory calculations on the structures, vibrational frequencies, electron binding and dissociation energies, and bonding properties of CuO \documentclass{article}\pagestyle{empty}\begin{document}$_{3}^{-}$\end{document} and CuO 3 species have been carried out. Stable isomers containing an O 3 subunit and composed of O 2 bound to CuO have been located on the potential energy hypersurfaces of CuO \documentclass{article}\pagestyle{empty}\begin{document}$_{3}^{-}$\end{document} and CuO 3 . The isomers formed by O 2 bonded to CuO in side‐on and end‐on coordination are more stable than those containing an O 3 subunit. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 162–168, 2001