Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects

A systematic relativistic coupled-cluster study is reported on the harmonic vibrational frequencies of the O(h), C(3v), and C(2v) conformers of XeF6, with scalar-relativistic effects efficiently treated using the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). Atomic nat...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2015-06, Vol.142 (22), p.224309-224309
Hauptverfasser:	Cheng, Lan, Gauss, Jürgen, Stanton, John F
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Mathematical analysis Potential energy Relativism Relativistic effects
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!