Investigation of Ozone Depletion using Ab Initio Direct Dynamics

点击翻译按钮获取中文摘要

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.