Theoretical study on ionization process in aqueous solution
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- Kenji Iida
- Kyoto University Department of Molecular Engineering, , Kyoto 615-8510, Japan
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- Hirofumi Sato
- Kyoto University Department of Molecular Engineering, , Kyoto 615-8510, Japan
Abstract
<jats:p>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.</jats:p>
Journal
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 136 (14), 144510-, 2012-04-13
AIP Publishing
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Details 詳細情報について
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- CRID
- 1360567183852064768
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- ISSN
- 10897690
- 00219606
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- Data Source
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- Crossref
- KAKEN