Ab initio study of periodic ice surfaces containing HCl

被引：19

作者：

Casassa, S

机构：

[1] Univ Turin, Unita INFM Torino, Sez F, I-10125 Turin, Italy

[2] Univ Turin, Dept Inorgan Phys & Mat Chem, I-10125 Turin, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 321卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)01227-0

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：

The structure and stability of hypothetical periodic ice surfaces incorporating HCl molecules have been studied using periodic ab initio quantum-mechanical techniques. It is shown that the exchange of H2O with HCl molecules at the surface takes place with a low energetic cost and the hydrated HCl can undergo spontaneous ionization. (C) 1999 Elsevier Science B.V. All rights reserved.

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页码：1 / 7

页数：7

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