U.S.-Belgium Cooperative Research: Wave Packet Dynamics in Molecular Physics

点击翻译按钮获取中文摘要

This award will support collaborative research between Professor Yngve Ohrn, University of Florida and Drs. P. Van Leuven and L. Lathouwers, University of Antwerp, Belgium. The proposed research deals with explicit time-dependent studies of electron and nuclear dynamics in molecular processes. It is important to develop such capabilities to provide insight into charge transfer processes in general. Detailed theoretical understanding of such processes is important for large areas of chemistry. Electron transfer, for instance, as a general phenomenon affects our thinking in virtually all areas of chemistry and in many areas of biology. The difficulties in providing a precise description of such processes stem from their dynamical nature. One has to be able to treat the electronic and the nuclear dynamics on an equal footing and to handle their coupling and the vastly different time scales of the submolecular particles involved. In order to be able to predict electron transfer rates and to distinguish between various possible transfer mechanisms, the investigators propose to use the time-dependent variational principle and tested model wavefunctions for the electrons and a wavepacket description of the active nuclei. The very large number of resulting first-order coupled differential equations in time are solved with the use of novel time-averaging technique, and quantum mechanical transition amplitudes are calculated directly without further simplifying assumptions. The research group of Professor P. Van Leuven and Dr. L. Lathouwers in Belgium has outstanding expertise in the theory and implementation of wavepacket dynamics in both molecular and nuclear physics. The proposed research will benefit from the combined U.S. and Belgian expertise in this topic.