Theoretical Descriptions of Correlated Electronic-Nuclear Dynamics in Condensed and Gas Phases

点击翻译按钮获取中文摘要

Edwin L. Sibert of the University of Wisconsin is supported by an award from the Theoretical and Computational Chemistry program to develop theoretical descriptions of correlated electronic-nuclear both in the gas and condensed phases. The PI and his research group are developing models for studying energy flow in molecular system for which coupling between electronic and nuclear degrees of freedom are especially significant, including the dynamics of open shell methoxy/ hydroxymethane species and proton tunneling dynamics of formic acid dimer in solution. They collaborate with spectroscopist Peter Chen and his group at Spelman College to help in the interpretation of complex spectra involving multiple potential interacting energy surfaces.Understanding the correlation between electronic and nuclear motion will help in the understanding of many systems ranging from enzyme function, photo-chemistry, materials and molecular electronics. The PI is involved in organizing a Gordon conference and a Telluride workshop to bring together scientists working in this important research area.