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Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride

✍ Scribed by Diaconu, Cristian V.; Cho, Art E.; Doll, J. D.; Freeman, David L.


Book ID
121821988
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
382 KB
Volume
121
Category
Article
ISSN
0021-9606

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## Abstract The electronic spectrum of the neutral nickel complex [Ni(L^ISQ^)~2~] (L^ISQ^ = 3,5‐di‐__tert__‐butyl‐__o__‐diiminobenzosemiquinonate(1^−^)) and the spectra of its anion and dication have been calculated by means of time‐dependent density functional theory. The electronic ground state o