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An open-shell RHF CNDO/S (CI) analysis of the trans-stilbene radical cation: Optical and photoelectron spectra
Institution:1. Department of Chemical and Biomolecular Engineering, Johns Hopkins Physical Sciences—Oncology Center and Institute for NanoBioTechnology, Johns Hopkins University, Baltimore, Maryland, USA;2. Department of Biomedical Engineering, Johns Hopkins University, Baltimore, Maryland, USA;3. Department of Clinical Studies—Philadelphia, University of Pennsylvania School of Veterinary Medicine, Philadelphia, Pennsylvania, USA;4. Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland, USA
Abstract:Comparison of open-shell RHF CNDO/S (CI) computations with existing optical and photoelectron spectra of the trans-stilbene radical cation indicates a significant structural relaxation subsequent to ionization.
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