Molecules that undergo large amplitude motions have presented significant challenges both for theory and for the interpretation of spectra.  In this talk, we will present some recent work in our group in which we have used Diffusion Monte Carlo to explore the nature of both the ground and excited states of primarily CH5+ and H5+ in order to explore experimental signatures of large amplitude motions in these astrochemically important molecules.  In particular, focus will be placed on recent work in extending DMC to allow us to explore the nature of rotation-vibration mixing through studies of rotationally excited states of these molecules.

Using diffusion Monte Carlo to investigate rotations and vibrations in molecules that exhibit large amplitude motions

247th National Meeting (2014)

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