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

该奖项将支持教授之间的合作研究 佛罗里达大学的Yngve Ohrn和货车Leuven博士和L. Lathouwers，安特卫普大学，比利时。 拟议研究 处理电子和核的显式时间依赖性研究 分子过程中的动力学 重要的是要发展这样的 提供深入了解电荷转移过程的能力， 将军 对这些过程的详细理论理解是 对大范围的化学很重要。 电子转移， 例如，作为一种普遍现象，它几乎影响着我们的思维。 所有的化学领域和生物学的许多领域。 的 难以准确描述这些过程 源于其动态特性。 一个人必须能够治疗 电子和核动力学的平等地位， 处理他们的耦合和巨大不同的时间尺度的 涉及亚分子粒子。 为了能够预测电子转移速率， 区分各种可能的转移机制， 研究人员建议使用随时间变化的 原理和测试模型波函数的电子和一个 活跃核的波包描述。 非常大量 的一阶耦合微分方程的时间是 解决了使用新的时间平均技术，量子 直接计算机械转变幅度， 进一步简化假设。 教授课题组 P.货车鲁汶和L.比利时的LaThouwers拥有出色的 在波包动力学的理论和实施的专业知识 在分子和核物理学中。 拟议的研究将 受益于美国和比利时在这方面的专业知识。

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.