Theoretical Studies of Collision Dynamics

碰撞动力学的理论研究

• 批准号: 8723042
• 负责人: Joel Bowman
• 金额: $ 9.97万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1988
• 资助国家: 美国
• 起止时间: 1988-08-01 至 1991-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8723042&HistoricalAwards=false
• 关键词: Theoretical; Studies; Collision; Dynamics

This project funded in the Theoretical and Computational Chemistry Program involves theoretical studies of chemically reactive collisions. Attention will be focused on elucidation of current fundamental experiments in which an electron is detached from ClHCl- to form neutral ClHCl. This species is not stable, quickly dissociating to Cl+HCl. However it is metastable, with a short but significant lifetime due to the existence of resonance states. This then provides an important prototype system for study of the influence of resonances on the mechanisms of chemical reactions. The project will utilize a reduced dimensionality theory of reactive scattering to characterize the resonances at and near the transition state geometry determined by ab initio electronic structure calculations. The vibrational wave functions will be used to carry out a three-dimensional Franck-Condon analysis for comparison to experimental results.

该项目在理论和计算 化学课程涉及化学的理论研究 反应碰撞 注意力将集中在阐明 在当前的基础实验中， 与ClHCl分离，形成中性ClHCl。这个物种不是 稳定，快速分解为Cl+HCl。 然而 亚稳态的，具有短但重要的寿命，由于 共振态的存在。 这提供了一个重要的 研究共振影响的原型系统 化学反应的机制。 该项目将利用降维理论， 反应性散射来表征 用从头算确定过渡态几何构型 电子结构计算 振动波 功能将用于执行三维 Franck-Condon分析，用于与实验结果进行比较。