An SCF-Xαstudy of the ionization energies of the octahedral complexes XF6n-(X=S, P, Si, Al)
- 1 June 1978
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 35 (6) , 1745-1751
- https://doi.org/10.1080/00268977800101311
Abstract
SCF-Xα calculations are reported for AlF6 3-, SiF6 2-, PF6 - and SF6. The results for SF6 are comparable with those obtained from a recent many-body perturbation theory calculation. Ionization energies for the complexes calculated by the transition state technique agree well with experiment.Keywords
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