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Molecular Spectroscopy beyond the Born−Oppenheimer Approximation: A Computational Study of the CF 3 O and CF 3 S Radicals †

✍ Scribed by Marenich, Aleksandr V.; Boggs, James E.


Book ID
121405914
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
181 KB
Volume
111
Category
Article
ISSN
1089-5639

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Hybrid density functional theory calculations on the structures, vibrational frequencies, electron binding and dissociation energies, and bonding properties of CuO - 3 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