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Title: Solvent electronic polarization effects on a charge transfer excitation studied by the mean-field QM/MM method

Electronic polarization effects of a medium can have a significant impact on a chemical reaction in condensed phases. We discuss the effects on the charge transfer excitation of a chromophore, N,N-dimethyl-4-nitroaniline, in various solvents using the mean-field QM/MM method with a polarizable force field. The results show that the explicit consideration of the solvent electronic polarization effects is important especially for a solvent with a low dielectric constant when we study the solvatochromism of the chromophore.
Authors:
 [1] ;  [2]
  1. Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510 (Japan)
  2. (Japan)
Publication Date:
OSTI Identifier:
22499166
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; CHEMICAL REACTIONS; EXCITATION; MEAN-FIELD THEORY; PERMITTIVITY; POLARIZATION; SOLVENTS