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Electronic and vibronic structure of coordination compounds: On the path to molecular electronics

โœ Scribed by I. B. Bersuker; S. A. Borshch


Publisher
SP MAIK Nauka/Interperiodica
Year
1989
Tongue
English
Weight
409 KB
Volume
29
Category
Article
ISSN
0022-4766

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We report the results of computational studies performed on the lowest doublet and quartet states of GaO 4 . Using density functional theory (DFT) and coupled cluster approach with 6-311+G(2df) basis set, the C s end-on bonded superoxo complex proposed earlier for GaO 4 , from matrix experiments and