Theoretical and computational studies of rotational dynamics in atoms, molecules and clusters

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David Farrelly of Utah State University is supported by the Theoretical and Computational Chemistry Program to continue the development of theoretical and computational models of rotational dynamics in several systems of current interest. A major goal of this work is to achieve a detailed understanding of the rotational dynamics, structure, and tunneling dynamics in quantum solvated molecules and small molecular clusters. One method employs adiabatic-node diffusion Monte Carlo to superfluid helium-4 nanodroplets doped with small molecules. Classical and semiclassical methods are in use to study the rotational dynamics and rotational chaos of atom-rotor van der Waals clusters. Finally, modifications of phase space transport theory are underway to study the chaotic ionization dynamics of Rudberg atoms interacting with elliptically polarized microwave fields. This work is having a broader impact in providing insightful analysis to an array of experimental topics. Students are trained in interdisciplinary research involving classical dynamics, quantum dynamics and large-scale numerical simulations. A science blog and on-line classes are under development to provide outreach to more remote parts of the state.