Ab-initio molecular dynamics simulation of water clusters

被引：0

作者：

Ikeshoji, T ^{[1
]}

Aihara, T ^{[1
]}

Ohno, K ^{[1
]}

Kawazoe, Y ^{[1
]}

机构：

[1] TOHOKU UNIV, INST MAT RES, SENDAI, MIYAGI 98077, JAPAN

来源：

SCIENCE REPORTS OF THE RESEARCH INSTITUTES TOHOKU UNIVERSITY SERIES A-PHYSICS CHEMISTRY AND METALLURGY | 1996年 / 41卷 / 02期

关键词：

all electron; mixed-basis; LDA; ab-initio; molecular dynamics; cluster; water;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab-initio molecular dynamics calculation for water monomer, dimer, trimer, and hexamer are performed at 0 K and 4-200 K with all-electron mixed-basis local density approximation. Calculation conditions with small unit cell, 18.3 a.u., and high cutoff energy, 17 Ry, gave more closed structure to those obtained in experiments and in other ab-initio calculations than the conditions with large cell, 28.4 a.u. and low cutoff energy, 7.2 Ry. Much lower cutoff energy, 5.6 Ry, could not represent hydrogen bonds correctly in a hexamer.

引用

页码：175 / 182

页数：8

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