Absorption and electroabsorption spectra of [(NH3)5Ru–pyrazine]2+ and [(NH3)5Ru–pyrazine–H]3+ by a vibronic model Hamiltonian

Abstract

The near IR–visible absorption and electroabsorption (Stark) spectra of the title compounds are studied by using a vibronic model Hamiltonian. The model, very simple in its electronic part, includes both bond and local (on-site) vibrations, whose separate effects on the optical properties are also investigated. We have found that bond vibrations, often neglected in model calculations, play a significant role in the lineshape profile. Relevant molecular parameters, such as dipole moment and polarizability, in both the ground and the excited states, are computed within the framework of the present model. Good agreement with the experimentally available results is found.