The SO2F2 quasi-spherical top: Correspondence between tensorial and Watson's formalisms

The SO2F2 quasi-spherical top molecule with C2v symmetry is considered as a distorted spherical top deriving from the SO4 2 tetrahedral ion. We present here a detailed correspondence between the tensorial formalism using the Td > C2v reorientation and the usual Hamiltonian of Watson. We have also...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of molecular structure 2006-01, Vol.780-781, p.124-133
Hauptverfasser: Boudon, V., Rotger, M., Zvereva-Loëte, N., Loëte, M.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:The SO2F2 quasi-spherical top molecule with C2v symmetry is considered as a distorted spherical top deriving from the SO4 2 tetrahedral ion. We present here a detailed correspondence between the tensorial formalism using the Td > C2v reorientation and the usual Hamiltonian of Watson. We have also performed ab initio calculations in order to determine the centrifugal distorsion constants in the vibrational ground state.
ISSN:0022-2860
0022-2860
DOI:10.1016/j.molstruc.2005.05.056