Abstract by Madison Rhoades
Chemistry and Biochemistry
Comparison of Vibrational State Density to Energy in Fluorobenzene to Determine Gateway Modes
Work in our lab focuses on determining the rates of complex gaseous reactions, like combustion, through developing a more comprehensive model. Specifically, understanding how the density of molecular vibrational states affect the energy transfer probability distribution function, P(E,E’). Work suggests that certain vibrational energy states have a greater probability of transferring collisional energy. These “gateway modes” are low frequency modes with out-of-plain motion and appear to have a large influence on how vibrational state density changes with energy. Anharmonic vibrational state densities of fluorobenzene molecules are being calculated to determine if gateway characteristics are potentially related to anharmonic coupling between the gateway mode and the other vibrational modes of the molecule.