Ab initio molecular dynamics study of liquid methanol

Details Ab initio molecular dynamics study of liquid methanol Ab initio molecular dynamics study of liquid methanol

2002-10-29

arxiv.org/abs/physics/0210123v1

Chem. Phys. Lett. 367, 617 (2003)

Physics

Chemical Physics

14 pages, 4 figures, accepted for publication in Chemical Physics Letters

Scientific paper

10.1016/S0009-2614(02)01779-7

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.

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