Vibronic coupling in square planar complexes of palladium(II) and platinum(II)

The linear vibronic coupling model has been applied to analyze the spectra of six transition metal complexes: [Pd(SCN)4]2−, [Pt(SCN)4]2−, [PdCl4]2−, [PtCl4]2−, [PdBr4]2−, and [PtBr4]2−. Time-dependent density functional theory (TD-DFT) is used to compute the vibronic parameters. We find that TD-DFT and the linear approximation enable one to understand the shape and structure of the electronic spectra of these molecules.