Electronically Non-Adiabatic Effects in State-to-State Reaction Dynamics Using Massively Parallel Supercomputers

使用大规模并行超级计算机的状态间反应动力学中的电子非绝热效应

• 批准号: 9311401
• 负责人: Aron Kuppermann
• 金额: $ 28.98万
• 依托单位: California Institute of Technology
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-07-15 至 1996-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9311401&HistoricalAwards=false
• 关键词: Electronically; Non; Adiabatic; Effects; State

This project in the Theoretical and Computational Chemistry Program of the Chemistry Division is involved with a study of electronic non-adiabatic effects in state-to-state chemical reaction dynamics. Considerable use is being made of massively parallel supercomputers. Special attention is being played to the role of the "geometric phase" in influencing the reaction probabilities for such reactions as that between a hydrogen atom and a hydrogen molecule. %%% The theoretical description of very simple gas-phase chemical reactions such as that between a hydrogen atom and a hydrogen molecule is being advanced in this computational study which makes use of the latest in supercomputers.

这个理论与计算化学的项目 化学系的计划涉及一项研究， 态-态化学中的电子非绝热效应 反应动力学 大量使用的是 并行超级计算机 特别注意的是 “几何相”在影响反应中的作用 这种反应的概率，如氢原子与氢原子之间的反应， 原子和氢分子。 %%% 非常简单的气相化学反应的理论描述 反应，如氢原子和氢原子之间的反应。 分子在这项计算研究中得到了发展， 利用最新的超级计算机。