Diffusion Monte Carlo simulations of methanol-water clusters

被引：23

作者：

Iosue, JL ^{[1
]}

Benoit, DM ^{[1
]}

Clary, DC ^{[1
]}

机构：

[1] Univ London Univ Coll, Dept Chem, London WC1H 0AJ, England

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 301卷 / 3-4期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(99)00035-4

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 report the ground-state properties of several partially deuterated CH3OH[H2O](n) (n = 1,2) clusters calculated with the rigid-body diffusion Monte Carlo method. The dimer has two distinct isomers with methanol-donor or water-donor structures. The dimer complex was found to prefer a water-donor structure and the calculated rotational constants for this isomer compare favorably with results obtained in recent experiments. The ground-state structure of the CH3OH[H2O](2) trimer was found to be cyclic. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：275 / 280

页数：6

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