Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 138, Issue 24, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4811201
Keywords
-
Ask authors/readers for more resources
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. (C) 2013 AIP Publishing LLC.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available