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Citation: Cai Xiao-Ping, Fang De-Cai, Fu Xiao-Yuan. Reaction Mechanism of CIONO₂ and O(³P)[J]. Acta Physico-Chimica Sinica, ;2000, 16(08): 689-693. doi: 10.3866/PKU.WHXB20000804 shu

Reaction Mechanism of CIONO₂ and O(³P)

1.
Department of Chemistry,Beijing Normal University,Beijing 100875

Received Date: 6 December 1999
Available Online: 15 August 2000

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.
- Chlorine nitrate,
- B3LYP,
- Reaction mechanism,
- O(3P)
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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Reaction Mechanism of CIONO₂ and O(³P)