A simple geometrical path towards hybrid orbitals

A simple geometrical path towards hybrid orbitals

It is shown that the standard sp super(n) hybrid orbitals are orthogonal orbitals that minimize the total quadratic spread. This is done in a concise way that may improve the understanding of hybrid orbitals. The fact that maximally localized Wannier functions of crystalline materials may resemble h...

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Veröffentlicht in:Materials research (São Carlos, São Paulo, Brazil) São Paulo, Brazil), 2014-12, Vol.17 (6), p.1474-1476
Hauptverfasser: Nacbar, Denis Rafael, Ribeiro, Allan Victor, Bruno-Alfonso, Alexys
Format: Artikel
Sprache:eng
Schlagworte:
Crystal structure
ENGINEERING, CHEMICAL
hybrid orbitals
localization
MATERIALS SCIENCE, MULTIDISCIPLINARY
METALLURGY & METALLURGICAL ENGINEERING
Orbitals
Wannier functions
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Zusammenfassung:It is shown that the standard sp super(n) hybrid orbitals are orthogonal orbitals that minimize the total quadratic spread. This is done in a concise way that may improve the understanding of hybrid orbitals. The fact that maximally localized Wannier functions of crystalline materials may resemble hybrid orbitals is discussed.
ISSN:1516-1439
1980-5373
1516-1439
1980-5373
DOI:10.1590/1516-1439.291014