Ab initio study of ice catalyzation of HOCl plus HCl reaction

被引：0

作者：

Zhou, YF ^{[1
]}

Liu, CB

机构：

[1] Shandong Univ, Dept Phys, Jinan 250100, Peoples R China

[2] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2000年 / 78卷 / 04期

关键词：

ab initio calculations; heterogeneous reactions; catalysis;

D O I：

10.1002/(SICI)1097-461X(2000)78:4<281::AID-QUA10>3.0.CO;2-P

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：

Experiments proved that the reaction of HOCl + HCl was very slow in the gas phase, but on ice surface it was rapid. In this work the ice catalysis of HOCl + HCl reaction was investigated by using ab initio molecular orbital theory. We applied the I Hartree-Fock self-consistent field and the second-order Moller-Plesset perturbation theory with the basis sets of 6-31G* to the model system. The complexes and transition state were obtained along the reaction with and without the presence of ice surface. By comparing the results, a possible catalyzation mechanism of ice on the reaction is proposed. (C) 2000 John Wiley & Sons, Inc.

引用

页码：281 / 284

页数：4

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