Metastable Molecules in the Ground and in Excited States, Theory Development, Implementation and Application

摘要

Our work for the AFOSR has three primary components: Development of new quantum theory for the accurate description of molecular structure and spectra. Implementation of this new theory into general purpose computer programs (ACES II and pralel ACES III) to make it possible for many investigators, besides ourselves, to readily apply these new methods to problems of their interest. Application of these new methods to challenging molecules chosen to test the new methods, and to other systems of interest to AFOSR. These include high energy, density molecules, where the new methods allow an assessment of their energy content, stability, possible synthetic paths, activation barriers, and provide spectroscopic fingerprints for identification. We also make applications of interesting clusters, atmospheric systems, potential interstellar molecules, and to gas phase molecular reactions of the sort that can occur in flames.