Theory of Chemical Reactions in Solution and at Surfaces

溶液和表面化学反应理论

• 批准号: 0417570
• 负责人: James Hynes
• 金额: --
• 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: 2004
• 资助国家: 美国
• 起止时间: 2004-08-01 至 2008-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0417570&HistoricalAwards=false
• 关键词: Theory; Chemical; Reactions; Solution; Surfaces

James T. Hynes of the University of Colorado is supported by the Theoretical and Computational Chemistry Program for research which is extending and improving his prior work on the theory of chemical reactions in solution and at surfaces. Three projects are being carried out: (1) a theoretical description of dynamics involving conical intersections; (2) a study of the vibrational dynamics of water molecules in the solvation shell of ions; and (3) three topics in atmospheric chemistry including the mechanism of nitric acid uptake on ice surfaces, the role of nitrate aerosols in the stratosphere and a proposed mechanism of prebiotic peptide bond formation involving aersol surfaces. The work is having a broad impact in atmospheric chemistry and biochemistry.

James T.科罗拉多大学的Hynes得到了理论和计算化学项目的支持，该项目正在扩展和改进他先前在溶液和表面化学反应理论方面的工作。目前正在进行三个项目：（1）涉及圆锥交叉的动力学的理论描述;（2）离子溶剂化壳层中水分子振动动力学的研究;（3）大气化学中的三个主题，包括冰表面吸收硝酸的机理，硝酸盐气溶胶在平流层中的作用和涉及气溶胶表面的益生元肽键形成的拟议机制。 这项工作对大气化学和生物化学产生了广泛的影响。