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Start Over Author "Denotti, C." Publisher american chemical society
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1. Ground and excited states of [M(H2timdt)sub 2)] neutral dithiolenes (M = Ni, Pd, Pt: H2timdt = monoanion of imidazolidine-2,4,5-trithione): description within TDDFT and scalar relativistic (ZORA) approaches

Author

Romaniello, Pina, Devillanova, F.A., Aragoni, M.C., Isaia, F., Arca, M., Lelj, Francesco, Cassano, T., Lippolis, V., Denotti, C., and Tommasi, R.

Subjects
Density functionals -- Research, Platinum compounds -- Research, Palladium -- Research, Nickel compounds -- Research, Chemicals, plastics and rubber industries
Abstract

Nonrelativistic and relativistic time-dependent density functional calculations are performed on the excited states of the [M(H2timdt)(sub 2)] (M = Ni, Pd, Pt) compounds. In all members of the series, the excited state at the lowest energy corresponds to a HOMO -> LUMO excitation and indicates that a large number of the transitions have an intraligand character.

Published
2003

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