Direct Dynamics Simulation of Dissociation of the [CH3‑‑I--OH]− Ion–Molecule Complex

Direct dynamics simulations were used to study dissociation of the [CH3--I--OH]− complex ion, which was observed in a previous study of the OH– + CH3I gas phase reaction ( J. Phys. Chem. A 2013, 117, 7162 ). Restricted B97-1 simulations were performed to study dissociation at 65, 75, and 100 kcal/mo...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of Physical Chemistry A, 119(5):817-825 119(5):817-825, 2015-02, Vol.119 (5), p.817-825
Hauptverfasser:	Xie, Jing, McClellan, Miranda, Sun, Rui, Kohale, Swapnil C, Govind, Niranjan, Hase, William L
Format:	Artikel
Sprache:	eng
Schlagworte:	Environmental Molecular Sciences Laboratory gas phase Ion molecule simulations
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!