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Full-Text Articles in Physical Sciences and Mathematics
On The Electronic Spectroscopy Of Closed Shell Cations Derived From Resonance Stabilized Radicals: Insights From Theory And Franck-Condon Analysis, T. P. Troy, S. H. Kable, T. W. Schmidt, Scott Reid
On The Electronic Spectroscopy Of Closed Shell Cations Derived From Resonance Stabilized Radicals: Insights From Theory And Franck-Condon Analysis, T. P. Troy, S. H. Kable, T. W. Schmidt, Scott Reid
Chemistry Faculty Research and Publications
Context. Recent attention has been directed on closed-shell aromatic cations as potential carriers of the diffuse interstellar bands. The spectra of mass-selected, matrix-isolated benzylium, and tropylium cations were recently reported. The visible spectrum of benzylium exhibits a large Franck-Condon (FC) envelope, inconsistent with diffuse interstellar band carriers.
Aims. We perform a computational analysis of the experimentally studied benzylium spectrum before extending the methods to a range of larger, closed-shell aromatic cations to determine the potential for this class of systems as diffuse interstellar band carriers.
Methods. Density functional theory (DFT), time-dependent ((TD)DFT), and multi-configurational self-consistent field second-order perturbation theory (MRPT2) …