Theoretical Studies of Spectroscopic and Dynamic Implications of Large Amplitude Vibrations

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Anne McCoy of The Ohio State University is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for the development of theoretical tools to unravel the spectroscopy and dynamics of molecular systems that undergo large amplitude motions. The work involves extensions of the diffusion Monte Carlo (DMC) technique including the development of "on-the-fly" DMC. The research focuses on systems of current interest to experimentalists as well as theorists. By opening up a broad range of molecular and ionic systems for investigation, the work is having a broad impact on the study of systems of astrochemical and environmental importance. The majority of students engaged in this research are from under-represented groups in the physical sciences.