On Metastable Molecules in Ground and Excited States: Theory Development, Implementation and Applications
Abstract
The objectives of our work for AFOSR include the following: Develop new theory based upon coupled-cluster theory, density functional theory, and density matrix functional theory to more accurately and easily describe the structure, spectra, and reactions of molecules. Implement these new methods into general-purpose computer programs, such as ACES II, to enable their routine application by non-experts to problems of their interest. Use these methods to provide numerical results for problems pertinent to AFOSR. These range from suggesting and exploring new rocket fuels, to plume identification and detection, to the detailed characterization of atmospheric species.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 12, 2004
- Accession Number
- ADA421301
Entities
People
- Rodney J. Bartlett
Organizations
- University of Florida