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

美英合作研究：高振动激发和反应分子的理论研究

• 批准号: 8714225
• 负责人: James Hynes
• 金额: $ 1.05万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1988
• 资助国家: 美国
• 起止时间: 1988-01-01 至 1991-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8714225&HistoricalAwards=false
• 关键词: US; UK; Cooperative; Research; Theoretical

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.

该奖项将支持科罗拉多大学博尔德大学詹姆斯·T·海恩斯教授和牛津大学理论化学系Mark S. Child博士之间的合作研究。 这些研究人员将研究从热振动中得出的分子中能量流的机理，并将构建一种通过分子旋转引起的振动模式之间的能量的理论。 他们将研究过氧化氢的特定能量流量和结果解离。 Hynes博士在化学反应理论方面具有丰富的经验，但是这项通过旋转模式对能量耦合的研究超越了早期的研究，这些研究仅涉及仅通过振动电位或动能耦合。 美国研究者在化学解离的理论研究中具有丰富的经验，而他的英国合作者在分析分子内动力学，尤其是振动和旋转储能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。 最终可能会获得激光物理领域的显着益处，在这种情况下，缺乏对分子量表发生的现象的适当理解。