Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment

An approach to construct vibronically and spin-orbit coupled diabatic potential energy surfaces (PESs) which describe all three relevant electronic states in the entrance channels of the X(P) + CH4 →HX + CH3 reactions (with X=F((2)P), Cl((2)P), or O((3)P)) is introduced. The diabatization relies on...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2013-07, Vol.139 (1), p.014309-014309
Hauptverfasser:	Westermann, Till, Eisfeld, Wolfgang, Manthe, Uwe
Format:	Artikel
Sprache:	eng
Schlagworte:	Channels Coupling (molecular) Dynamics Electron states Entrances Excitation spectra Mathematical analysis Photodetachment
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!