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合作研究， 佛罗里达大学卢卡斯分校的英格夫·奥恩和埃里克·德伊门斯说， 安特卫普大学的拉索尔斯和安特卫普大学的让-玛丽·安德烈 比利时纳穆尔的和平圣母大学。 的 拟议的研究涉及电子和 分子系统中的核动力学 为了预测 电子转移速率，并区分各种转移 机制，研究人员建议使用时间依赖性 电子的变分原理和模型波函数。 电子转移作为一种普遍现象影响着我们的思维， 几乎所有的化学领域和许多生物学领域。 Yngve Ohrn和Lathouwer博士之前的合作 安特卫普的小组一直非常富有成效，并涵盖了 发展理论和计算方法的研究 这些过程在亚分子水平上。 调查人员 建议继续他们的理论工作和建模， 扩展聚合物系统的时间依赖性方法。 安德烈博士的小组提供了必要的专业知识， 代码和聚合物系统。 该项目将继续受益 拉索尔博士在模型波函数方面的专业知识 这些 共同努力将促进我们对动力学的理解 对现代概念有着重要的贡献 在理论化学中。

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.