Energetics, transition states, and intrinsic reaction coordinates for reactions associated with O(3P) processing of hydrocarbon materials

Electronic structure calculations based on multiconfiguration wave functions are used to investigate a set of archetypal reactions relevant to O(3P) processing of hydrocarbon molecules and surfaces. These include O(3P) reactions with methane and ethane to give OH plus methyl or ethyl radicals, O(3P)...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2004-05, Vol.120 (19), p.9253-9265
Hauptverfasser:	Yan, Tianying, Hase, William L, Doubleday, Charles
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!