Journal
CHEMICAL PHYSICS LETTERS
Volume 608, Issue -, Pages 140-144Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2014.05.104
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State-specific solvation for constructing excited-state free energy surfaces in solution is discussed within the framework of reference interaction site model/time-dependent density functional theory. The self-consistency between the solute electron density and solvation structure is achieved using the linear-response free energy approach. The proposed method is applied to the intramolecular charge-transfer (ICT) state formation of 4-(N-pyrrolo)benzonitrile. The linear-response solvation method underestimates the ICT state severely, and the calculation predicts erroneously that the reaction is endergonic. Therefore, it is essential to apply the state-specific method when the transition density fails in describing the solute-solvent interaction upon excitation. (C) 2014 Elsevier B.V. All rights reserved.
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