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Research Abstracts Online
January 2009 - March 2010

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University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: David A. Blank, Associate Fellow

Stimulating Third-order Nonlinear Spectroscopies

This group uses nonlinear spectroscopy to study dynamics in condensed phase systems, using simulations to interpret experimental results. One of their techniques is Resonant Pump Third-Order Raman probe Spectroscopy (RaPTORS), which measures the change in the local solvent environment during and following a dynamic chemical event. To simulate the RaPTORS experiment, the group uses a modified version of the GROMACS molecular dynamics software that incorporates the finite field method to calculate the third-order Raman (TOR) response. Preliminary results calculating the TOR response of ground-state and excited-state Coumarin 102 in acetonitrile have been promising. The group is continuing to work on these simulations and to study the impact of local field effects, such as dipole-induced dipole interactions. Another project involves using resonant nonlinear spectroscopies to study charge transfer and exciton migration in poly(3-hexylthiophene)-C60 Fullerene  triads. This uses a Monte Carlo simulation to simulate these processes in these molecules. Exciton transport in the polymer will then be simulated in accordance with the theory of Forster energy transfer.

Group Members

Matthew Ammend, Graduate Student
Darren Ceckanowicz, Graduate Student
Andy Healy, Research Associate
Jon Hinke, Graduate Student
Adam Huss, Graduate Student
Abbas Mulla, Undergraduate Student
Mayrose Salvador, Research Associate