Scattering Theory and Calculations for Chemical Reactions and Molecular Energy Transfer

化学反应和分子能量转移的散射理论和计算

• 批准号: 8922048
• 负责人: Donald Truhlar
• 金额: $ 51.2万
• 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: 1990
• 资助国家: 美国
• 起止时间: 1990-03-15 至 1995-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8922048&HistoricalAwards=false
• 关键词: Scattering; Theory; Calculations; Chemical; Reactions

Professor Truhlar is supported by a grant from The Theoretical and Computational Chemistry Program to develop theories associated with molecular scattering, gas phase molecular reactions, and molecular energy transfer. This fundamental research provides the foundations for a physical interpretation of chemical reactions at the molecular level. Professor Truhlar's research is focussed in four main areas: 1) calculation of cross sections and rate coefficients for reaction, energy transfer, electron scattering and decay of metastable states; 2) testing of new methods for calculating properties of collision processes; 3) use of existing theories to perform systematic studies of representative collision processes; and 4) use of semi-empirical and ab initio theories to devise potential energy surfaces for dynamic calculations.

特鲁拉尔教授得到了《理论》杂志的资助。 和计算化学计划，以发展理论 与分子散射有关的气相分子 反应和分子能量转移。 这一根本 研究为物理解释提供了基础 分子水平上的化学反应。 Truhlar教授的研究集中在四个主要领域：1） 截面和速率系数的计算 反应、能量转移、电子散射和衰变 亚稳态; 2）测试新的计算方法 碰撞过程的性质; 3）现有理论的应用 对有代表性的碰撞进行系统研究， 过程;和4）使用半经验和从头算理论 设计势能面进行动力学计算。