Theory of Chemical Reactions in Solution and at Surfaces

溶液和表面化学反应理论

• 批准号: 0108314
• 负责人: James Hynes
• 金额: $ 35.43万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-08-01 至 2004-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0108314&HistoricalAwards=false
• 关键词: Theory; Chemical; Reactions; Solution; Surfaces

J. T. Hynes of the University of Colorado is supported by the Theoretical and Computational Chemistry Program to calculate reaction mechanisms and rates of proton transfer reactions in solution. In addition, he will investigate the microscopic structure of surfaces and the dynamics of reactions upon them relevant to atmospheric ozone depletion. All resulting theoretical predictions will be compared to corresponding experimental studies.This research builds upon past efforts to use highly accurate theoretical calculations to investigate chemical reactions in condensed phase environments. The results of this research will provide understanding of reaction classes central to chemistry, biochemistry, and atmospheric chemistry.

J. T.科罗拉多大学的Hynes博士由理论和计算化学计划支持，以计算溶液中质子转移反应的反应机理和速率。 此外，他还将研究表面的微观结构和与大气臭氧消耗有关的反应动力学。 所有由此产生的理论预测将与相应的实验研究进行比较。这项研究建立在过去的努力，使用高度精确的理论计算，以调查在凝聚相环境中的化学反应。 这项研究的结果将提供化学，生物化学和大气化学的核心反应类的理解。