Mechanism of hydroxide mobility

被引：181

作者：

Agmon, N ^{[1
]}

机构：

[1] Hebrew Univ Jerusalem, Dept Phys Chem, IL-91904 Jerusalem, Israel

[2] Hebrew Univ Jerusalem, Fritz Haber Res Ctr, IL-91904 Jerusalem, Israel

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 319卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(00)00136-6

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 suggested mechanism for hydroxide mobility in water identifies the fare limiting step as a cleavage of a second shell hydrogen bond which converts a H7O4- ion (triply coordinated hydroxide) to (HOHOH)(-) (deprotonated water dimer). Proton transfer is enabled by an additional O-O bond contraction, not required in H5O2+. This explains why the activation energy for hydroxide mobility is larger than that of proton mobility by about 0.5 kcal/mol. The transfer cycle is terminated by hydrogen-bond formation to the other oxygen center. Available experimental data, and most of the computational results, can be rationalized in the framework of the above model. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：247 / 252

页数：6

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