I will present recent VSCF/VCI calculations of the IR spectra of cold protonated water clusters and diffusion Monte Carlo calculations of the frequency shift of H2 in a small hydrate clathrate. The calculations make use of ab initio, many-body potentials, the details of which will be briefly described. Also, some comments on fitting large datasets of electronic energies will be given, based on the paper “Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches to Represent High-Dimensional Potential Energy Surfaces”, Qu et al., J. Chem. Theory Comput 14 3381-3396 (2018). Comparisons will be made with experiment and also with thermostatted ring polymer molecular dynamics calculations for the protonated water clusters H7O3+ and H9O4+ (Eigen).

Quantum calculations of vibrational dynamics of the proton and H2 molecule embedded in water clusters using many-body ab initio potentials.

2019 Spring National Meeting

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