AB-INITIO SIMULATIONS OF WATER AND WATER IONS

被引：85

作者：

TUCKERMAN, ME

LAASONEN, K

SPRIK, M

PARRINELLO, M

机构：

[1] Zurich Res. Lab., IBM Res. Div., Ruschlikon

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1994年 / 6卷

关键词：

D O I：

10.1088/0953-8984/6/23A/010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ab initio studies of H+ and OH- in water reveal a variety of interesting structures. In the case of the OH-, an H9O5- structure is observed in which the four hydrogen bonds with die ligands lie in a plane that also contains the oxygen atom of the anion. In the case of H+, there is strong evidence for the existence of the H9O4+ structure originally postulated by Eigen and coworkers. Proton migration in this system is relatively fast and is observed to occur via the Grotthus mechanism.

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页码：A93 / A100

页数：8

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