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

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.