Ab initio molecular dynamics study of liquid methanol

被引：85

作者：

Handgraaf, JW ^{[1
]}

van Erp, TS ^{[1
]}

Meijer, EJ ^{[1
]}

机构：

[1] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 367卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(02)01779-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：617 / 624

页数：8

共 35 条

[31] EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS [J].

TROULLIER, N ;

MARTINS, JL .

PHYSICAL REVIEW B, 1991, 43 (03) :1993-2006

[32] Density-functional study of liquid methanol [J].

Tsuchida, E ;

Kanada, Y ;

Tsukada, M .

CHEMICAL PHYSICS LETTERS, 1999, 311 (3-4) :236-240

[33] Atomic charges in molecular mechanical force fields: A theoretical insight [J].

Tu, YQ ;

Laaksonen, A .

PHYSICAL REVIEW E, 2001, 64 (02) :7-267037

[34] Hydration of methanol in water. A DFT-based molecular dynamics study [J].

van Erp, TS ;

Meijer, EJ .

CHEMICAL PHYSICS LETTERS, 2001, 333 (3-4) :290-296

[35] The structure of liquid methanol revisited:: A neutron diffraction experiment at -80°C and +25°C [J].

Yamaguchi, T ;

Hidaka, K ;

Soper, AK .

MOLECULAR PHYSICS, 1999, 96 (08) :1159-1168

← 1 2 3 4 →