Journal or Book Title
Journal of Chemical Physics
A quantum mechanics/molecular mechanics (QM/MM) type of scheme is employed to calculate the solvent-induced shifts of molecular electronic excitations. The effective fragment potential (EFP) method was used for the classical potential. Since EFP has a density dependent functional form, in contrast with most other MM potentials, time-dependent density functional theory (TDDFT) has been modified to combine TDDFT with EFP. This new method is then used to perform a hybrid QM/MM molecular dynamics simulation to generate a simulated spectrum of the n→π∗ vertical excitation energy of acetone in vacuum and with 100 water molecules. The calculated watersolvent effect on the vertical excitation energy exhibits a blueshift of the n→π∗ vertical excitation energy in acetone (Δω1=0.211 eV), which is in good agreement with the experimental blueshift.
Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Yoo, Soohaeng; Zahariev, Federico; Sok, Sarom; and Gordon, Mark S., "Solvent Effects on Optical Properties of Molecules: A Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Approach" (2008). Chemistry Publications. 511.