Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation.

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.

Cite this paper

@article{ValdzGonzlez2007LiquidMM, title={Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation.}, author={Maximiliano Vald{\'e}z-Gonz{\'a}lez and H Saint-Martin and Jorge H{\'e}rnandez-Cobos and Regla Ayala and Enrique Sanchez-Marcos and Iv{\'a}n Ortega-Blake}, journal={The Journal of chemical physics}, year={2007}, volume={127 22}, pages={224507} }