9417699 Steckler Predictions of ozone depletion rates in the atmosphere depend upon the calculation of reaction rates from a generated potential energy surface. This computationally complex calculation is based on first principles, and is simplified by a technique called the variational transition state theory (VTST). Even with these physical simplifications, ab initio calculations of a typical 4-5 atom system requires approximately 250 hours of Cray C90 computer time (the most powerful American Vector Computer). The crux of the first part of the project is the effort taking methods developed for vector multiprocessors and converting them to take advantage of new, massively parallel systems. The resulting software (and the conversion techniques) should be of general interest to chemists for a variety of problems. The second portion of the research will be the application of these newly developed codes to ozone depletion in the Antarctic. The PI is currently a member of the staff of the San Diego Supercomputer Center (SDSC), and has and appointment at the California State University -- San Diego (CSUSD). Since the CSU system does not offer Ph.D degrees, the institution qualifies as a predominantly undergraduate institution, and much of the program is aimed at providing high performance computing environment at CSUSD chemistry
