Solvent effect on optical properties of acetone: A time-dependent density functional theory approach combined with the effective fragment potential method

PHYS 557

Soohaeng Yoo, soohaeng@si.msg.chem.iastate.edu, Federico Zahariev, federico@si.msg.chem.iastate.edu, and Mark S. Gordon, mark@si.msg.chem.iastate.edu. Ames Lab/Iowa State University, 201 Spedding Hall, Ames, IA 50011
A time dependent density functional theory (TDDFT) approach is combined with the effective fragment potential (EFP1) method to estimate the vertical excitation energies in condensed phase systems efficiently. In the TDDFT/EFP1 scheme, the solvent water was treated with the effective fragment potential (EFP1) method, and one solute of interest was treated with the first principles theory. As an application, the thermally broadened photoabsorption spectrum of acetone at room temperature is computed via a hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation and compared to experiment. Our calculation of the vertical excitation energy of acetone in solution reproduced the experimental the blue-shift of Δω1 = 0.19 ~ 0.21 eV .
 

PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008