Gallium compounds, a possible problem for the G2 approaches

The G2 atomization energies of fluorine and oxygen containing Ga compounds are greatly in error. This arises from an inversion of the Ga 3d core orbital and the F 2s or O 2s valence orbitals. Adding the Ga 3d orbital to the correlation treatment or removing the F 2s orbitals from the correlation tre...

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Veröffentlicht in:Journal of Chemical Physics 1999-01, Vol.110 (4), p.1879-1881
Hauptverfasser: Bauschlicher, Charles W., Melius, Carl F., Allendorf, Mark D.
Format: Artikel
Sprache:eng
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Zusammenfassung:The G2 atomization energies of fluorine and oxygen containing Ga compounds are greatly in error. This arises from an inversion of the Ga 3d core orbital and the F 2s or O 2s valence orbitals. Adding the Ga 3d orbital to the correlation treatment or removing the F 2s orbitals from the correlation treatment are shown to eliminate the problem. Removing the O 2s orbital from the correlation treatment reduces the error, but it can still be more than 6 kcal/mol. It is concluded that the experimental atomization energy of GaF2 is too large.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.477851