Ab initio molecular dynamics study of liquid methanol

Content Provider	Semantic Scholar
Author	Handgraaf, Jan-Willem Erp, Titus S. Van Meijer, Evert Jan
Copyright Year	2002
Abstract	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.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://arxiv.org/pdf/physics/0210123v1.pdf
Language	English
Access Restriction	Open
Subject Keyword	Density functional theory Functional theories of grammar Hydrogen Bonding Hydroxyl Radical Key stretching Methanol Molecular Dynamics Neutron Diffraction Neutrons Oxygen Pyschological Bonding Radial (radio) dipole moment
Content Type	Text
Resource Type	Article