Theoretical study of spin-orbit coupling and intersystem crossing in the two-state reaction between Nb(NH2)3 and N2O

The two-state mechanism of the reaction of Nb(NH 2 ) 3 with N 2 O on the singlet and triplet potential energy surfaces has been investigated at the B3LYP level. Crossing points between the potential energy surfaces have been located using different methods. Analysis of the strain model shows that th...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Science China. Chemistry 2012, Vol.55 (1), p.158-166
Hauptverfasser:	Lv, LingLing, Wang, XiaoFang, Zhu, YuanCheng, Liu, XinWen, Wang, YongCheng
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transfer Chemistry Chemistry and Materials Science Chemistry/Food Science Energy Energy gap Molecular orbitals Nitrous oxide Potential energy Spin-orbit interactions
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!