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

该奖项将支持佛罗里达大学的Yngve Ohrn教授与比利时安特卫普大学的P.Van Leuven博士和L.LaTower wers博士之间的合作研究。拟议的研究涉及分子过程中电子和核动力学的显式随时间变化的研究。重要的是要发展这样的能力，以便从总体上洞察电荷转移过程。对这种过程的详细理论理解对于化学的大范围领域来说是重要的。例如，电子转移作为一种普遍现象，影响着我们在几乎所有化学领域和许多生物学领域的思维。提供此类过程的精确描述的困难源于它们的动力学性质。人们必须能够平等地对待电子动力学和核动力学，并处理它们的耦合和所涉及的子分子粒子的巨大不同的时间尺度。为了能够预测电子转移速率并区分各种可能的转移机制，研究人员建议使用与时间相关的变分原理，并测试电子的模型波函数和对活动核的波包描述。利用新的时间平均技术求解了大量的时间上的一阶耦合微分方程，并直接计算了量子力学跃迁幅度，而不需要进一步简化假设。比利时的P.Van Leuven教授和L.LaTower wers博士的研究小组在分子和核物理中的波包动力学的理论和实施方面拥有杰出的专业知识。拟议的研究将受益于美国和比利时在这一主题上的综合专业知识。

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.