1. Brent P. Krueger Hope College Department of Chemistry
Simulating Linear and Nonlinear Optical Spectra in Condensed Phase Systems with a Mixed Molecular Dynamics and Quantum Mechanical Method
Brent P. Krueger
Hope College Department of Chemistry
The vast majority of process of industrial and biological importance occur in solution. However, because of the complexity of condensed phase systems, we have only modest understanding of the solvation process. In the past both experimental and computational methods have shed light on solvation dynamics, but they have been employed independently. We are advancing a new computational method the combines molecular dynamics (MD) with quantum mechanics (QM) and with nonlinear optical theory to bridge the gap between traditional simulation and experiment. With the combination of MD (1, below) and QM (2), we are able to simulate the complex systems that are of practical relevance to both industry and biology. Because we simulate time-ordered fluctuations in the solute transition energy (3), we are able to generate the optical line-broadening function, which contains enough information to simulate the experimental observable for any optical spectroscopic method (4). Thus, we can directly connect molecular motions with experimental observables.