Diffusion Quantum Monte Carlo has proven to be a powerful technique for studying a broad array of chemical systems, focusing on either the quantum nature of vibrations or the electronic structure. This talk will focus on recent developments in our group that have allowed us to further explore rotation/vibration states of highly fluxional molecules and clusters, like H5+, CH5+, protonated and neutral water clusters. Two specific advances have been the development of hybrid approaches for studying rotation-vibration excited states of such molecules in which the vibrational degrees of freedom are propagated in coordinate space while the rotational degrees of freedom are propagated in state space. We have also explored extensions to the “reaction path” approach developed several years ago to allow for excitation of internal coordinates. Finally we will discuss general approaches that allow us to perform ground and excited state calculations in arbitrary coordinates

Using diffusion Monte Carlo to decode spectral signatures of large amplitude motions in molecules and ions

251st National Meeting (2016)

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