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An SCF-Xα-SW study of the ionic and covalent state in the NaCl System (1975)

Weinberger, Peter ; Schwarz, Karlheinz

Springer

Theoretical chemistry accounts 38 (1975), S. 231-240

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ISSN: 1432-2234

Keywords: SCF-Xα-scattered wave method ; NaCl ; Statistical exchange

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The reference level of the separated constituents and the crossing of the potential curves for the ionic and covalent state are discussed with respect to the choice of orbital occupation numbers and Fermi-Dirac statistics. Calculations show a distinct crossing of potentials curves, when using a constraint of integer occupation numbers. No crossing is predicted, when fractional occuption numbers are used, which are adjusted according to Fermi-Dirac statistics.[/p]

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01125901

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