Solvent induced shifts in electronic spectroscopy

PHYS 617

Pooja Arora, pooja@si.msg.chem.iastate.edu, Department of Chemistry, Iowa State University, 201 Spedding, Ames Laboratory, Ames, IA 50011, Simon P. Webb, webbsim@gmail.com, 219 Center St., Frederick, MD 21701, and Mark S. Gordon, mark@si.msg.chem.iastate.edu, Ames Lab/Iowa State University, 201 Spedding Hall, Ames, IA 50011.
Fundamental understanding of the solvent induced shifts in UV spectra is of great importance in photochemistry and solvation dynamics in excited electronic states. Theoretical investigations of solvent effects in electronic spectroscopy provide an ability to correlate with and interpret the experiments.

We present an algorithm/computer program that combines the Configuration Interaction Singles (CIS) method with the sophisticated model potential Effective Fragment Potential (EFP) to describe solvent-induced UV shifts.

The application of the program to several examples, including DMSO, formaldehyde and glycine in the presence of surrounding EFP water molecules will be presented. The solvent induced shifts relative to the gas phase shows good agreement when compared with fully ab initio calculations. Interfacing the quantum mechanics with the EFP method considerably reduces the computational time, which consequently facilitates studies of larger systems without decreasing the level of accuracy.

 

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