Vibrational predissociation and vibration-tunneling dynamics of free and helium-microsolvated hydrogen-bonded complexes: going beyond diatom-diatom systems

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Zlatko Bacic of New York University is supported by the Theoretical and Computational Chemistry Program to develop computational techniques for the accurate quantum treatment of the vibrational dynamics of hydrogen-bonded systems. Using Fermi's golden rule for bound-continuum transitions, lifetimes of dissociating dimers and their final rotational and vibrational state distributions will be calculated. A second focus is the vibration tunneling dynamics of hydrogen-bonded dimers microsolvated in helium clusters, which will be treated using quantum diffusion Monte Carlo simulations. Specific applications include dimers of water, HF, and HCl.This research will contribute to a detailed understanding of hydrogen-bonded complexes in the gas and condensed phases. In extending our knowledge of intermolecular interactions, better models of complex systems such as biological assemblies can be developed.