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詹姆斯·T·海因斯教授和牛津大学理论化学系的马克·S·蔡尔德博士之间的合作研究。这些研究人员将研究分子内源于热振动的能量流动机制，并将构建分子旋转诱导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。海恩斯博士在化学反应理论方面有相当丰富的经验，但这项关于转动模能量耦合的研究超越了早期的研究，后者只涉及振动势或动能耦合。这位美国研究人员在化学解离的理论研究方面拥有丰富的经验，而他的英国合作者在分析分子内动力学，特别是能量储存的振动和旋转模式方面拥有互补的专业知识。研究人员将使用解析和计算机方法以及经典和量子方法来继续他们的理论研究。激光物理领域对分子尺度上发生的现象缺乏适当的理解，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.