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

Journal Article · Thu Dec 31 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4938865· OSTI ID:22499166

Nakano, Hiroshi ^[1]

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1. Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510 (Japan)

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.

• OSTI ID: 22499166
• Journal Information: AIP Conference Proceedings, Vol. 1702, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTIONS
EXCITATION
MEAN-FIELD THEORY
PERMITTIVITY
POLARIZATION
SOLVENTS