Hydroxide trapped in the interior of ice: a computational study

被引：15

作者：

Cwiklik, Lukasz ^{[1
]}

Buch, Victoria ^{[1
]}

机构：

[1] Hebrew Univ Jerusalem, Inst Chem, Fritz Haber Res Ctr Mol Dynam, IL-91904 Jerusalem, Israel

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 09期

关键词：

DYNAMICS; WATER;

D O I：

10.1039/b820031a

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：

A new configuration is proposed for trapping of the hydroxide impurity in ice and in this "off-the-lattice'' configuration, OH- accepts four hydrogen bonds, and, since its H atom is pointing towards a cavity in the structure, it does not donate any hydrogen bond and this configuration is proposed to account for relatively low proton activity in hydroxide-rich ice systems, as observed in isotopic exchange experiments.

引用

页码：1294 / 1296

页数：3

共 12 条

[11] Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic? [J].

Vacha, Robert ;

Buch, Victoria ;

Milet, Anne ;

Devlin, Paul ;

Jungwirth, Pavel .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (34) :4736-4747

[12] QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach [J].

VandeVondele, J ;

Krack, M ;

Mohamed, F ;

Parrinello, M ;

Chassaing, T ;

Hutter, J .

COMPUTER PHYSICS COMMUNICATIONS, 2005, 167 (02) :103-128

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