Xα scattered wave calculations of the ionisation energies of N3P3F6 and N4P4F8 |
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| Authors: | K.A.R. Mitchell L. Noodleman N.L. Paddock |
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| Affiliation: | Department of Chemistry, University of British Columbia, Vancouver, British Columbia Canada V6T 1W5 |
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| Abstract: | Ionisation energies have been calculated for N3P3F6 and N4P4F8 with the overlapping sphere version of the Xα scattered wave method and with the inclusion of a vacacy sphere for the interior of each PN ring. Experimental energies are calculated to within 1 eV on average for both sets of calculations, but the spacings of the levels are reproduced better with the vacancy sphere model. |
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