Theoretical Study of the Radiative and Kinetic Properties of Selected Metal Oxides and Air Molecules
Abstract
A theoretical research program directed toward the study of the energetics and LWIR radiative properties of selected uranium/oxygen band systems has been undertaken. Included in this research program was the investigation of the strongest electronic and vibrational bands in the LWIR region for the species UO, UO+, U02, U02+, and U02 + +. The program for accomplishing this research effort was formulated into three separate tasks: (a) adaption of our electronic structure codes to the DNA CRAY X-MP computer, (b) calculation of pertinent electronic wavefunctions and energies, as a function of internuclear separation and within a relativistic framework, for selected species of the uranium/oxygen system which may be important in the LWIR region, and (c) calculation of electronic transition moments and transition probabilities between specific vibrational levels of the electronic states corresponding to the strongest radiating band systems belonging to the uranium/oxygen system and prediction of IR and possible optical oscillator strengths. The results obtained to date for the uranium/oxygen system indicate that both UO+ and U02 + are very strong LWIR radiators in the 10-14 micrometer region. In addition, UO+, which is a potential late time radiator, exhibits strong visible bands and should be efficiently solar pumped. A careful evaluation of the low-lying excited states of U02+, particularly those charge transfer states that arise by promotion of an electron from (mainly) ligand MO's to a central uranium atom MO, indicates that such transitions lie well outside of the region for efficient solar pumping of U02+.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 01, 1992
- Accession Number
- ADA251090
Entities
People
- H. H. Michels
Organizations
- United Technologies Corporation