US-UK Cooperative Research: Theoretical Studies of Highly Vibrationally Excited and Reactive Molecules

该奖项将支持科罗拉多大学博尔德分校的James T. Hynes教授和牛津大学理论化学系的Mark S. Child博士之间的合作研究。这些研究人员将研究由热振动引起的分子内能量流动的机制，并将构建由分子旋转引起的振动模式之间的能量流动理论；他们将特别研究过氧化氢的能量流动和由此产生的解离。Hynes博士在化学反应理论方面有相当丰富的经验，但是通过旋转模式对能量耦合的研究超越了早期的研究，这些研究只涉及振动势或动能的耦合。美国研究者在化学解离的理论研究方面有丰富的经验，而他的英国合作者在分子内动力学分析，特别是能量储存的振动和旋转模式方面具有互补的专业知识。研究人员将使用分析和计算机方法，以及经典和量子方法进行理论研究。在缺乏对分子尺度上发生的现象的正确理解的激光物理领域，最终可能会获得显著的好处。

This award will support collaborative research between Professor James T. Hynes, University of Colorado, Boulder, and Dr. Mark S. Child, Theoretical Chemistry Department, Oxford University. These researchers will investigate the mechanisms of energy flow within molecules that are derived from thermal vibrations, and will construct a theory for energy flow between vibrational modes induced by molecular rotation; they will study in particular energy flow in and resultant dissociation of hydrogen peroxide. Dr. Hynes has considerable experience in the theory of chemical reactions, but this study of energy coupling by rotational modes goes beyond earlier studies which have involved coupling only by vibrational potential or kinetic energy. The U.S. investigator has extensive experience in the theoretical study of chemical dissociations, while his U.K. collaborator has complementary expertise in the analysis of intra-molecular dynamics and in particular of vibrational and rotational modes of energy storage. The researchers will pursue their theoretical studies using both analytic and computer methods, and classical and quantum approaches. Significant benefits may eventually be obtained for the field of laser physics, where proper understanding of phenomena occurring at the molecular scale is lacking.