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SF6: large scale AB initio calculations and the assignment of the photoelectron spectrum

✍ Scribed by W. Von Niessen; W.P. Kraemer; G.H.F. Diercksen

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 401 KB
Volume: 63
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)80457-1

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✦ Synopsis

Ckuhtions

\irh LI Ixge basis set including nuny poLmzat~on functions .UC reported for SF,. The feasibility of such aIcuIations is discussed. By adding Koopmans' corrections IS calculated previously to the more accurate b&es of the orbital energies obtained here the sssigmmznt problem of the ralence photoelectron spectrum is reconsidered. The Mues of the ionization potentials arc improved compared to the previous x\ork but no change of orderin_r occurs. The disageemen: m the asi~nment lxith the rewnt \ork of Gustafsson uho measured partial photoiornzation cross sections of SF, thus remans and rem&s unexpkined.

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