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• W2045954831 abstract "Ionization potential (ionization energy) is a fundamental quantity characterizing electronic structure of a molecule. It is known that the energy in solution phase is significantly different from that in the gas phase. In this report, vertical and adiabatic ionization processes in aqueous solution are studied based on a hybrid method of quantum chemistry and statistical mechanics called reference interaction site model-SCF-spacial electron density distribution method. A role of solvation effect is elucidated through molecular level information, i.e., solvent distribution function around solute molecule. By utilizing the linear response regime, a simple expression to evaluate the spectral width from the distribution function is proposed and compared with experimental data." @default.
• W2045954831 created "2016-06-24" @default.
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• W2045954831 date "2012-04-13" @default.
• W2045954831 modified "2023-09-23" @default.
• W2045954831 title "Theoretical study on ionization process in aqueous solution" @default.
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• W2045954831 doi "https://doi.org/10.1063/1.3700225" @default.
• W2045954831 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22502536" @default.
• W2045954831 hasPublicationYear "2012" @default.
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