Computation and Simulation of Hydrolysis of ClONO2on Ice Aerosol

Abstract

Abstract: The MP₂and B₃LYPmethods have been used to study the mechanism of the hydrolysis of chlorine nitrate.The calculation was performed with 6-31G^*and 6-31G^**basis sets.On one hand, one to three water molecules act as a bridge, which makes the hydrolysis of ClONO₂take place easily.On the other hand, the solvent is considered to be uniformly dielectric and its effects were considered by using Onsager model of solvent cage.The relationship between the reactivity and structure for the complexes of ClONO₂with H₂O in neutral water was discussed in details.

Key words: Reaction mechanism, ClONO₂, Hydrolysis, Ab initio calculation

CLC Number:

O641

TrendMD:

WANG Yu-Wen, LI Quan-Song, CHEN Xue-Bo, FANG Wei-Hai. Computation and Simulation of Hydrolysis of ClONO₂on Ice Aerosol[J]. Chem. J. Chinese Universities, 2003, 24(8): 1442.

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Computation and Simulation of Hydrolysis of ClONO₂on Ice Aerosol

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