Structure, Spectroscopy and Dynamics of Systems that Undergo Large Amplitude Motions

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Anne McCoy of Ohio State University is supported by a grant 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 application of the diffusion Monte Carlo (DMC) technique and focuses on systems of current interest to experimentalists as well as theorists. Specifically, the PI is investigating the CH5+, H3O2- and H5O2+ ions. In addition, the DMC technique is being extended to enable the study of open-shell systems. The work is having a broad impact on the understanding of water and ions in water, a topic that has great importance for a number of scientific fields including biology and atmospheric science.