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Title: Excited-state free energy surfaces in solution: Time-dependent density functional theory∕reference interaction site model self-consistent field method.
Authors: Minezawa, Noriyuki  KAKEN_id
Author's alias: 嶺澤, 範行
Keywords: density functional theory
excited states
fluorescence
free energy
organic compounds
SCF calculations
solutions
Issue Date: Jun-2013
Publisher: AIP Publishing LLC
Journal title: The Journal of chemical physics
Volume: 138
Issue: 24
Thesis number: 244101
Abstract: Constructing free energy surfaces for electronically excited states is a first step toward the understanding of photochemical processes in solution. For that purpose, the analytic free energy gradient is derived and implemented for the linear-response time-dependent density functional theory combined with the reference interaction site model self-consistent field method. The proposed method is applied to study (1) the fluorescence spectra of aqueous acetone and (2) the excited-state intramolecular proton transfer reaction of ortho-hydroxybenzaldehyde in an acetonitrile solution.
Rights: © 2013 AIP Publishing LLC.
URI: http://hdl.handle.net/2433/176991
DOI(Published Version): 10.1063/1.4811201
PubMed ID: 23822221
Appears in Collections:Journal Articles

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