Insights into acid dissociation of HCl and HBr with internal electric fields

被引：26

作者：

Boda, Manjusha ^{[1
]}

Patwari, G. Naresh ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Bombay 400076, Maharashtra, India

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2017年 / 19卷 / 11期

关键词：

WATER CLUSTERS; MOLECULAR-DYNAMICS; HYDRATED PROTON; VIBRATIONAL FREQUENCIES; IONIC DISSOCIATION; HYDROGEN BROMIDE; IONIZATION; MECHANISM; OH; TRANSPORT;

D O I：

10.1039/c6cp08870h

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 electric field experienced by an acid molecule in the acid-water cluster depends on its local environment comprising of surrounding water molecules. A critical field of about 193 and 163 MV cm(-1) is required for the dissociation of HCl and HBr, respectively, and is associated with the arrangement of water molecules around the acid. The critical field required for dissociation of isolated HCl and HBr is 510 and 462 MV cm(-1), respectively. Hence the solvation of the proton and the halide anion by water molecules substantially lowers the critical electric field by about 300 MV cm(-1), relative to vacuum.

引用

页码：7461 / 7464

页数：4

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