Theoretical study of absorption spectrum of dirhodium tetracarboxylate complex [Rh2(CH3COO)4(H2O)2] in aqueous solution revisited

The electronic structures of ground and excited states of [Rh2(CH3COO)4(H2O)2] in aqueous solution are studied using a density functional theory (DFT) with a time-dependent (TD) method. Up to now, several theoretical assignments and explanations of its excitation characters have been reported based on the absorption spectra. In this study, we reinvestigate its absorption spectrum by the TD-DFT approach with the polarisable continuum model in order to clarify the excitation characters of the complex, especially in the aqueous solution well.