Solvent effects on excitation energies obtained using the state-specific TD-DFT method with a polarizable continuum model based on constrained equilibrium thermodynamics-Reference-Cited by-同舟云学术

Solvent effects on excitation energies obtained using the state-specific TD-DFT method with a polarizable continuum model based on constrained equilibrium thermodynamics

Published:2017 Issue:48 Volume:19 Page:32242-32252
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bi Ting-Jun¹²³⁴,Xu Long-Kun¹²³⁴,Wang Fan⁵²³⁴,Ming Mei-Jun¹²³⁴,Li Xiang-Yuan¹²³⁴^ORCID

Affiliation:

1. College of Chemical Engineering

2. Sichuan University

3. Chengdu 610065

4. China

5. Institute of Atomic and Molecular Physics

Abstract

Nonequilibrium solvation effects need to be treated properly in the study of electronic absorption processes of solutes since solvent polarization is not in equilibrium with the excited-state charge density of the solute.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP05673G

Reference77 articles.

1. An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation

2. Solvatochromic probe in molecular solvents: implicit versus explicit solvent model

3. Solvent effects in emission spectroscopy: A Monte Carlo quantum mechanics study of the n←π* shift of formaldehyde in water

4. Modeling absorption and fluorescence solvatochromism with QM/Classical approaches

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