Chemical Bond Breaking and the Role of Cavities in Solution Studied Using Femtosecond Spectroscopy and Mixed Quantum/Classical Molecular Dynamics Simulation

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In this award, funded by the Experimental Physical Chemistry Program of the Chemistry Division, Prof. Benjamin J. Schwartz of the University of California, Los Angeles and his postdoctoral and graduate student colleagues will undertake a combined experimental and theoretical program of research to develop a better understanding of electron transfer and photodissociation reactions in solution through the study of simple, prototypical model systems. The theoretical work will center on molecular dynamics simulations incorporating a rigorous, mixed quantum/classical method (including configuration interaction) that Schwartz and his colleagues have developed, and will focus both on on atomic electron transfer reactions and preliminarily on the photodissociation of simple diatomic molecules such as alkali metal dimers or hydrides. The simulations will be complemented by ultrafast spectroscopy measurements of electron transfer reactions on iodide and alkali metal anion charge transfer to solvent systems. These results should be broadly applicable to a wide variety of solution-phase systems, wherever electron transfer and related chemical reactions take place.Besides the broader scientific impacts of the research being supported, the young researchers working on this project will gain simultaneous experience in both cutting edge theoretical and experimental methods.