U.S.-Belgium Cooperative Research: Dynamics and Energetics of Electrons and Nuclei in Molecular Physics

这项为期三年的奖项将支持佛罗里达大学的Yngve Ohrn和Erik Deumens、安特卫普大学的Lucas LaTower wers以及比利时纳穆尔和平圣母大学的Jean-Marie Andre进行的合作研究。拟议的研究涉及分子系统中电子和核动力学的时间依赖研究。为了预测电子转移速率并区分不同的转移机制，研究人员建议使用与时间相关的变分原理，并对电子的波函数进行建模。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。在安特卫普，Yngve Ohrn博士和拉特沃尔博士的团队之前的合作卓有成效，涵盖了在亚分子水平上研究这些过程的理论和计算方法的发展。研究人员建议继续他们的理论工作和建模，并将随时间变化的方法应用于扩展的聚合物系统。安德烈博士的团队提供了聚合物代码和聚合物系统方面的必要专业知识。该项目将继续受益于拉特沃尔博士在模型波函数方面的专业知识。这些共同的努力将促进我们对电子转移动力学的理解，并对理论化学中的现代概念做出重大贡献。

This three-year award will support collaborative research involving Yngve Ohrn and Erik Deumens of the University of Florida, Lucas Lathouwers of the University of Antwerp, and Jean-Marie Andre of the University of Our Lady of Peace in Namur, Belgium. The proposed research deals with time-dependent studies of electron and nuclear dynamics in molecular systems. In order to predict electron transfer rates and to distinguish between various transfer mechanisms, the investigators propose to use time-dependent variational principles and model wavefunctions for electrons. Electron transfer as a general phenomenon affects our thinking in virtually all areas of chemistry and in many areas of biology. Prior collaboration between Yngve Ohrn and Dr. Lathouwer's group at Antwerp has been highly productive and covered the development of theory and computational methods for the study of these processes at the submolecular level. The investigators propose to continue their theoretical work and modeling and apply the time-dependent methodology to extended polymeric systems. Dr. Andre's group provides the necessary expertise on polymer codes and polymeric systems. The project will continue to benefit from Dr. Lathouwer's expertise on model wavefunctions. These combined efforts will advance our understanding of the dynamics of electron transfer and contribute significantly to modern concepts in theoretical chemistry.