New Theoretical Methods for Electronic Structure and Gas-Phase State SpecificOxidation/Reduction Studies

摘要

The integrated impact of this grant is detailed in the twenty-four TechnicalReports and their associated refereed publications. A very visible achievement was our successful solution of the world's largest matrix eigenvalue problem-a one billion by one billion configuration interaction eigenvalue problem Technical Report 7. Our work on finding transition states on potential energy surfaces has had substantial impact; these tools are now incorporated in many ab initio codes such as the GAUSSIAN and GAMESS programs. Work on so-called Double Rydberg Anions is now reaching maturity and is gaining a reasonable amount of recognition among experimental, physical and inorganic chemists. Their importance in materials containing their parent cation cores is now believed to be very important. The work of this group on excited-state potential energy surfaces and reactivity of metal atoms and small main-group clusters will have considerable impact within the next five years. The mechanisms for chemical reaction and electronic-to-vibrational energy flow operative in such prototype species are now of interest to experimental chemist.