Two-electron pseudopotential investigation of the electronic structure of the CaAr molecule

The electronic structure of the Ca-Ar molecule is investigated using [Ca2+] and [Ar] core pseudopotentials complemented by core polarization operators on both atoms, considering the molecule to be a two-electron system. The electronic two-body problem is solved by achieving a full configuration inte...

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Veröffentlicht in:	The Journal of chemical physics 2002-10, Vol.117 (16), p.7534-7550
Hauptverfasser:	Spiegelman, F., Maron, L., Breckenridge, W. H., Mestdagh, J.-M., Visticot, J.-P.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences or physical chemistry Theoretical and
Online-Zugang:	Volltext
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