Investigation of Ozone Depletion using Ab Initio Direct Dynamics

P.I.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，特别是从第一性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，该软件包将变分过渡态理论（VTST）软件包与并行电子结构代码集成在一起；(2)使用该工具计算南极和北极平流层中臭氧消耗过程中涉及的化学反应的反应速率常数。计算反应速率的复杂部分是势能面的生成。VTST等方法通过仅使用反应路径附近的电位来简化这一过程。

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.