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Ab initio study of structure, stability and ionization potentials of the anions PF−6 and P2F−11

✍ Scribed by Christoph Kölmel; Gottfried Palm; Reinhart Ahlrichs; Michael Bär; Alexander I. Boldyrev

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
464 KB
Volume
173
Category
Article
ISSN
0009-2614

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✦ Synopsis

Equilibrium geometries of PFs (D& PF; (Oh) and PIF: (Did and Dbb) were determined on the SCF level employing extended basis sets. Total energies of anions and the corresponding neutral systems were calculated. The anions PF; and P2 FL are stable with respect to dissociation into PFs+ F-(92.6 kcal/mol) and PF,-+ PFs (4.0 kcal/mol ), respectively, but the neutral systems PF, and P2F,, are unstable towards loss of an F atom. The open-shell radicals PF, and P2Fll exhibit a strong tendency for symmetry breaking, i.e. a localization of the "hole" on an F atom, which leads to computed vertical ionization potentials of 8.7 and 10.3 eV for PF; and P2F; on the ASCF level. CPF calculations for PF, and PF; confirm the reliability of the ASCF description based on localized holes.

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