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

New York University, New York NY

Investigators

Abstract

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.