Electronic energy-band structure of t r a n s -polyacetylene: EHCO and MNDO studies

Extended Hückel and MNDO programs developed for molecular systems have been modified without reparametrization to perform crystal orbital calculations. A comparison of the qualitative results of these methods with the extended tight binding results of Grant as applied to the band structure calculati...

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Veröffentlicht in:	Journal of applied physics 1979-10, Vol.50 (10), p.6088-6090
Hauptverfasser:	Young, V., Suck, S. H., Hellmuth, E. W.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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