College of Science & Engineering
This group is interested in calculating structural parameters of molecules in solution and, in the future, on surfaces. They have been carrying out two-dimensional IR spectroscopic measurements on ruthenium-based dyes on TiO2 surfaces, which enable them to extract information on the time scales of structural fluctuations. Without proper modeling, they cannot determine the underlying molecular origins of these dynamics. They are beginning to use the ADMP capabilities in Gaussian to model time-dependent frequency fluctuations for molecules. Initial efforts will be to obtain molecular dynamics snapshots of vibrational energies in order to determine the frequency-frequency correlation function. Efforts will begin with small molecules in the gas phase and the complexity of the system will be gradually increased. Along the way, the researchers hope to determine frequency fluctuations over trajectories that may approach 1-2 ps. This will give them a calculated quantity to compare to measured quantities. If agreement is found then they will be able to determine the microscopic origins of spectroscopic observables.