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Ab initio study of ice catalyzation of HOCl + HCl reaction

✍ Scribed by Yu-Fang Zhou; Cheng-Bu Liu

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
127 KB
Volume
78
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 Hartree-Fock self-consistent field and the second-order Møller-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.

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