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Some notes on K-electron energies in molecular systems

✍ Scribed by F.A. Gianturco; C. Guidotti

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 499 KB
Volume: 9
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)85119-9

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✦ Synopsis

Severai SCF LCAO MO .~~vef~nctions empioyi~g different ST0 basis sets h3ve been used to catculate tie K-she11 electron binding energies, both in the 'sudden' and Miabatic approximations, in moIecules with first-row atoms. The ~a changes induced by :.he various bases are computed aad found comparabIe with experimentally measured %hemicak' &if&, The geueral validity of a linear reIationsbip between binding energies and net charges is examined and discussed. Finally, the performances of large basis sets for caieulating excited ionic co~i~ratio~s (Is-hole states) within the physical shell-madel approxi-m&ion are presented for some of the previous molecules.

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