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Ab initio MO calculations on the stability of the CF,PF, SF,and MoF ions with the F1s core hole
Authors:A G Falaleyev  V A Andreyev  V I Vovna
Abstract:For the CFurn:x-wiley:00207608:media:QUA560430409:tex2gif-stack-5, PFurn:x-wiley:00207608:media:QUA560430409:tex2gif-stack-6, SFurn:x-wiley:00207608:media:QUA560430409:tex2gif-stack-7, and MoFurn:x-wiley:00207608:media:QUA560430409:tex2gif-stack-8 ions appearing after the F1s photoionization, the possibility of dissociation has been shown by the ab initio MO LCAO method within the Z + 1 core equivalent model. According to the calculations, the decay channel AFurn:x-wiley:00207608:media:QUA560430409:tex2gif-stack-9 → AFurn:x-wiley:00207608:media:QUA560430409:tex2gif-stack-10 + F(1s12p6) is energetically open for the ions. So the interpretation of the gas-phase emission FKα spectra, in which the bands are assigned to the discrete transition energies, can be unacceptable for these ions. The conditions and signs of such failure are discussed.
Keywords:
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