Large-amplitude nuclear motion presents interesting and challenging issues for theory and computation. These range from the need to have extended potential energy (and dipole moment) surfaces to the post-harmonic treatment of the nuclear motion. In extreme cases, even the zero-point motion is of large amplitude and this particular case is the focus of my talk. I shall investigate this in the following diverse systems: H5+, NNHNN+, COHOC+, and methane hydrate clathrates, using full-dimensional, permutationally-invariant. ab initio potential energy surfaces and anharmonic, coupled-mode quantum treatements of the nuclear dynamics. Acknowledgements: Financial support from the National Science Foundation (CHE-1463552). My collaborators, Stuart Carter, Qi Yu, Yimin Wang, Chen Qu

Case studies of spectral consequences of delocalized zero-point motion

251st National Meeting (2016)

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