We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and hydroxyl hydrogen show a pronounced hydrogen bonding and compare well with recent neutron diffraction data, except for an underestimate of the oxygen-oxygen correlation. We observe that, in line with infrared spectroscopic data, the hydroxyl stretching mode is significantly red-shifted in the liquid. A substantial enhancement of the dipole moment is accompanied by significant fluctuations due to thermal motion. Our results provide valuable data for improvement of empirical potentials.
@article{arxiv.physics/0210123,
title = {Ab initio molecular dynamics study of liquid methanol},
author = {Jan-Willem Handgraaf and Titus S. van Erp and Evert Jan Meijer},
journal= {arXiv preprint arXiv:physics/0210123},
year = {2009}
}
Comments
14 pages, 4 figures, accepted for publication in Chemical Physics Letters