Hydrogen bond dynamics in liquid methanol

A Car–Parrinello molecular dynamics simulation has been performed on fully deuterated liquid methanol. The results are compared with the latest available experimental and theoretical data. It is shown that the liquid is aggregated in chains of hydrogen bonded molecules. The structure of the aggregat...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2003-10, Vol.119 (13), p.6655-6662
Hauptverfasser:	Pagliai, Marco, Cardini, Gianni, Righini, Roberto, Schettino, Vincenzo
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!