Theoretical and Computational Chemical Dynamics and Energetics

理论和计算化学动力学和能量学

• 批准号: 9423927
• 负责人: Donald Truhlar
• 金额: $ 41.6万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-05-01 至 1998-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9423927&HistoricalAwards=false
• 关键词: Theoretical; Computational; Chemical; Dynamics; Energetics

Professor Donald Truhlar is supported by a grant from the Theoretical and Computational Chemistry to continue his research in theoretical and computational chemical dynamics and energetics. He will continue his research in the following areas: 1) Development of improved methodologies for treating quantum reactive scattering; 2) Continued work on diatom-diatom systems including HF-HF and H2-H2 systems; 3) Work on solvation models for nonaqueous solvents, and their application to variational transition state treatments of reactions in solution; 4) Dynamics of reactions at metallic surfaces; and 5) Development of new techniques and parallel Monte Carlo path integral algorithms for treatment of vibrational energies, vibrational partition functions and free energies. Truhlar's research is aimed at a basic molecular level understanding of chemical dynamics and solvation. This research has important strategic implications in areas of atmospheric and environmental chemistry

教授唐纳德·特鲁赫拉尔是由资助的理论和 计算化学继续他的理论和 计算化学动力学和能量学。 他将继续他的 在以下领域开展研究：1）开发改进的方法 处理量子反应散射; 2）继续工作， 硅藻-硅藻体系，包括HF-HF和H2-H2体系; 非水溶剂的溶剂化模型及其应用 溶液中反应的变分过渡态处理; 4） 金属表面的反应动力学;以及5）开发新的 技术和并行蒙特卡罗路径积分算法 振动能的处理，振动配分函数和 自由能量 Truhlar的研究旨在从分子水平上了解 化学动力学和溶剂化。 这项研究具有重要的战略意义。 对大气和环境化学领域的影响