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Xα scattered wave calculations of the ionisation energies of N3P3F6 and N4P4F8

✍ Scribed by K.A.R. Mitchell; L. Noodleman; N.L. Paddock

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 417 KB
Volume: 47
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80014-6

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✦ Synopsis

Ionisation energies have been calculated for NsP3F6 and N4P4F8 with the overlapping sphere version of the Xor scattered wave method and with the inclusion of a vacancy sphere for the interior of each PN ring. Experimental energies are caIculated to within 1 eV on average for both sets of calculations, hut the spacings of the Ievels arc repraduced better with the vacancy sphere model. Preliminary bonding models for the cyclic phasphazenes have deveIoped from correlations between

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