Investigation of Ozone Depletion using Ab Initio Direct Dynamics

使用从头算直接动力学研究臭氧消耗

• 批准号: 9810753
• 负责人: Rozeanne Steckler
• 金额: $ 11.97万
• 依托单位: San Diego State University Foundation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-09-15 至 2000-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9810753&HistoricalAwards=false
• 关键词: Investigation; Ozone; Depletion; using; Ab

The P.I. will continue working on the development of software programs necessary to augment the great advances in high performance computing especially for calculating, from first principles, chemical reactions rate constants. The main objectives are (1) the development of a direct dynamics software package that integrates a variational transition state theory (VTST) package with a parallel electronic structure code and (2) use of this tool to calculate the react rate constants for the chemical reactions involved in the ozone depletion process in the Antarctic and Arctic stratosphere. The computationally complex part of computing reaction rates is the generation of a potential energy surface. Methods such as VTST simplify this process by using only the potential in the vicinity of the reaction path.

私家侦探将继续致力于开发必要的软件程序，以增强高性能计算的巨大进步，特别是从第一原理计算化学反应速率常数。 主要目标是：（1）开发一个直接动力学软件包，将变分过渡态理论软件包与并行电子结构代码结合起来;（2）利用这一工具计算南极和北极平流层臭氧消耗过程中所涉及的化学反应的反应速率常数。 计算反应速率的计算复杂部分是势能面的生成。 诸如VTST的方法通过仅使用反应路径附近的电势来简化该过程。