Crystal-field model study of the xenon hexafluoride molecule. II. Comparisons with other hexavalent xenon molecules

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Abstract
The two‐electron crystal‐field model previously used to describe in detail the energy levels of XeF6 is applied to other hexavalent xenon systems, namely the XeOF4, XeO2F2, and XeO3 molecules and the XeF82−XeF82− ion. Comparisons of the calculated excited state energies of these three molecules at their observed geometries are made to those calculated for various geometries of XeF6. The strong low symmetry fields in XeOF4, XeO2F2, and XeO3 result in very high excitation energies, which may also be taken to represent greater energy stabilization for the lone electron pair relative to that for XeF6. The ground state energy of XeF82−XeF82− is explored as a function of geometry, and within the two‐space considered, the results match the structure observed in solid (NO)2XeF8