Abstract:

The reaction mechanism of reaction O(3P) + CIONO_2→CIO + NO_3 and reaction O(3P) + CIONO_2 →O_2→CIONO has been studied with B3LYP/6-31G* method. The results show that the activation energy of the first reaction is 1. 79kJ•mol-1. There are two possible reaction pathways for the second reaction: O (3P) attacks two different oxygen atoms of CIONO_2. The activation energies are 90.56 and 96.60 kJ•mol-1 respectively. The first reaction is therefore the main reaction because of its low activation energy. And the two reaction pathways of the second reaction can occur simultaneously for their same order of magnitude of activation energies.

Key words: Chlorine nitrate, B3LYP, Reaction mechanism, O(3P)