I will report recent work on developing a potential energy surface (PES) in full dimensionality for water and for the water dimer cation. The water PES is based on accurate and permutationally invariant fits to tens of thousands of high level ab initio energies for the one, two, and three-body interactions. The PES is used in various dynamical calculations, including quantum Diffusion Monte Carlo calculations and MULTIMODE' vibrational calculations for selected water clusters. The PESs for the ground and first excited states of (H2O)2+ are also fits to high-level ab initio electronic energies. Quantum wavepacket dynamics in reduced dimensionality describing ionization of the water dimer are presented and compared to experiment.

Potential energy surface and dynamics calculations for water and the water dimer cation

239th National Meeting (2010)

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