Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H n rings and chains

The Peierls dimerization with associated metal-insulator transition is studied in a model systems with ab initio methods. These are chains and rings HN of hydrogen atoms treated by full CI using a minimal STO-3G atomic orbital basis for N = 6 to N = 14. We describe and discuss in some detail the pot...

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Veröffentlicht in:	The Journal of chemical physics 2013-02, Vol.138 (7), p.074315/1-074315/8
Hauptverfasser:	Giner, Emmanuel, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Monari, Antonio
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences or physical chemistry Theoretical and
Online-Zugang:	Volltext
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