Abstract

Relativistic time-dependent density functional (TDDFT) calculations including spin-orbit interactions via the zero order regular approximation (ZORA) and solvent effects are carried out on the [Re6-x Os (x) Se8Cl6]((4-x)-) (x = 0-3) cluster. These calculations indicate that the lowest energy electronic transitions of the MMCT and LMCT type are similar to those observed in strongly luminescent 24-electron hexanuclear rhenium chalcogenide clusters [Re6Se8Cl6](4-). Thus our calculations predict that [Re6-x Os (x) Se8Cl6]((4-x)-) (x = 0-3) clusters could be luminescent.