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Ab initio MO calculations on the stability of the CF4+, PF5+, SF6+, and MoF6+ ions with the F1s core hole (1992)

Falaleyev, A. G. ; Andreyev, V. A. ; Vovna, V. I.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 43 (1992), S. 573-578

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: For the CF4+, PF5+, SF6+, and MoF6+ 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 AFn+ → AFn-1+ + 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.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560430409

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