Calculating Vertical Ionization Energies of Hydrated Biological Chromophores Based on Multiconfigurational Perturbation Theory

Abstract Here we introduce a methodology for calculating vertical detachment energies (VDE) and ionization (VIE) of anionic neutral chromophores in aqueous environment. The proposed method is based on the extended multiconfigurational quasidegenerate perturbation theory coupled to explicit treatment solvent effects frame effective fragment potential method. We show that polarization contribution must be considered getting accurate quantitative estimations VDEs VIEs. calculated values VDE phenolate (7.3 eV) VIE phenol (7.9 environment are good agreement with experimental results obtained using X-ray multiphoton UV photoelectron spectroscopy. Our approach will useful studying processes photoinduced electron transfer from as well biological solution.