Absorption and electroabsorption spectra of [(NH3)5Ru–pyrazine]2+ and [(NH3)5Ru–pyrazine–H]3+ by a vibronic model Hamiltonian
Literature Information
Alessandro Ferretti, Roberto Improta, Alessandro Lami, Giovanni Villani
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.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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