Electronic structure investigation of the Al4O4 molecule

Electronic structure investigation of the Al4O4 molecule

Structural properties of energetically low-lying isomers of the isolated Al O molecular system have been investigated by theoretical ab initio techniques within the Hartree-Fock HF and second-order Moller-Plesset MP2 frozen core level of approximation and density functional methods DFT employing the...

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Veröffentlicht in:Chemical physics letters 2000-06, Vol.324 (1-3), p.108-114
Hauptverfasser: Chang, Ch, Patzer, A.B.C, Sedlmayr, E, Steinke, T, Sülzle, D
Format: Artikel
Sprache:eng
Schlagworte:
ALUMINIUM OXIDES
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY
HARTREE-FOCK METHOD
ISOMERS
MATERIALS SCIENCE
SPIN
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Beschreibung
Zusammenfassung:Structural properties of energetically low-lying isomers of the isolated Al O molecular system have been investigated by theoretical ab initio techniques within the Hartree-Fock HF and second-order Moller-Plesset MP2 frozen core level of approximation and density functional methods DFT employing the Becke-3-Perdew-86 B3P86 hybrid functional. In total, nine local minima representing six Al4O4 isomers of various spin multiplicities are completely characterized.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(00)00579-0