Theoretical Study of the Radiative and Kinetic Properties of Selected Metal Oxides and Air Molecules.
UNITED TECHNOLOGIES RESEARCH CENTER EAST HARTFORD CT
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A theoretical research program directed toward the study of the energetics and LWIR radiative properties of selected uraniumoxygen band systems has been undertaken. Included in this research program were the investigation of the strongest electronic and vibrational bands in the LWIR region for the species UO, UO1, UO2, UO21, and UO22. The program for accomplishing this research effort was formulated into three separate tasks a adaption of our electronic structure codes to the DNA CYBER 76 System, b calculation of pertinent electronic wavefunctions and energies, as function of internuclear separation and within a relativistic framework, for selected species of the uraniumoxygen 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 uraniumoxygen system and prediction of IR and possible optical oscillator strengths. Our calculations indicate that the species UO1 will be efficiently solar pumped and will exhibit strong radiation in the region 0.6 approx. lambda approx 1.13 microns. Further, we predict efficient conversion of solar photons to IR photons for this species.
- Inorganic Chemistry
- Atomic and Molecular Physics and Spectroscopy
- Nuclear Physics and Elementary Particle Physics
- Quantum Theory and Relativity