Understanding Charge Transfer and Chemical Bond Breaking in Solution Using Femtosecond Spectroscopy and Full CI Mixed Quantum/Classical Molecular Dynamics Simulations

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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 chemical reaction in solution through the study of simple, prototypical model systems -- chiefly the sodide anion and the sodium dimer molecule. 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. These will be complemented by ultrafast spectroscopy measurements of the same, or similar, processes occurring in the laboratory. These results should be broadly applicable to a wide variety of solution-phase systems, wherever electron transfer and chemical reaction 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.