Quasi-diabatic basis versus fixed electronic states in molecular systems

Quasi-diabatic basis versus fixed electronic states in molecular systems

We consider the use of quasi-diabatic bases to improve upon the Born-Oppenheimer approximation in molecular systems. In a nonrigorous, but still suggestive, manner, it is shown that, when the quasi-diabatic approximation is a good one, the use of "frozen" electronic states will often be eq...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of physics. Conference series 2013-01, Vol.428 (1), p.12009-4
1. Verfasser: Mead, C A
Format: Artikel
Sprache:eng
Schlagworte:
Approximation
Born-Oppenheimer approximation
Electron states
Freezing
Frozen
Mathematical analysis
Physics
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:We consider the use of quasi-diabatic bases to improve upon the Born-Oppenheimer approximation in molecular systems. In a nonrigorous, but still suggestive, manner, it is shown that, when the quasi-diabatic approximation is a good one, the use of "frozen" electronic states will often be equally good, or nearly so.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/428/1/012009