Accession Number : ADA141230

Title :   Theoretical Study of the Radiative and Kinetic Properties of Selected Metal Oxides and Air Molecules.

Descriptive Note : Technical rept.,


Personal Author(s) : Michels,H H ; Hobbs,R H

PDF Url : ADA141230

Report Date : 01 Jul 1983

Pagination or Media Count : 91

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 were the investigation of the strongest electronic and vibrational bands in the LWIR region for the species UO, UO(+1), UO2, UO2(+1), and UO2(+2). 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 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. Our calculations indicate that the species UO(+1) 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.

Descriptors :   *Air, *Metal Compounds, *Uranium compounds, *Oxides, *Infrared spectra, *Kinetics, Energetic properties, Band spectra, Electronic states, Vibrational spectra, Molecules, Oxygen, Uranium, Potential energy, Wave functions, Electron energy, Electron transitions, Photons, Quantum theory

Subject Categories : Inorganic Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Nuclear Physics & Elementary Particle Physics
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE