1.
J Chem Phys
; 127(22): 224507, 2007 Dec 14.
Article
in English
| MEDLINE
| ID: mdl-18081406
ABSTRACT
Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes polarizability, nonadditivity, and intramolecular relaxation. The results present good agreement between the energetic and structural properties predicted by the model and those predicted by ab initio calculations of methanol clusters and experimental values of gas and condensed phases. The molecular level picture of methanol shows the existence of both rings and linear polymers in the methanol liquid phase.