Ionization of HCl and HF in ice: a periodic DFT study

被引：29

作者：

Calatayud, M ^{[1
]}

Courmier, D ^{[1
]}

Minot, C ^{[1
]}

机构：

[1] Univ Paris 06, CNRS, UMR 7616, Chim Theor Lab, F-75252 Paris 05, France

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 369卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(02)02016-X

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 present the results of periodic DFT-GGA calculations on the HCl and HF ionization inside a cubic ice structure. The model considers the substitution of a water molecule by an HX molecule. The potential energy curves are drawn at fixed H-X distances. HCl dissociation inside the ice structure is a barrierless process, while HF presents a typical dissociation potential curve. The selected computational methodology is able to reproduce the experimental observations. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：287 / 292

页数：6

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