Density-functional study of liquid methanol

被引：78

作者：

Tsuchida, E

Kanada, Y

Tsukada, M

机构：

[1] Univ Tokyo, Ctr Comp, Bunkyo Ku, Tokyo 1138658, Japan

[2] Univ Tokyo, Grad Sch Sci, Dept Phys, Bunkyo Ku, Tokyo 1130033, Japan

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 311卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)00851-9

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：

Properties of liquid methanol as well as of a molecule are studied by the combination of gradient-corrected density-functional theory, norm-conserving pseudopotentials, and the finite-element basis set. The structural and dynamical quantities are calculated through molecular dynamics simulations, and are compared with experiments. Satisfactory agreement is found, which mal;es these techniques more reliable for hydrogen-bonded liquids. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：236 / 240

页数：5

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