物理化学学报 >> 2000, Vol. 16 >> Issue (08): 689-693.doi: 10.3866/PKU.WHXB20000804

研究论文 上一篇    下一篇

CIONO2与O(3P)的反应机理

蔡小萍, 方德彩, 傅孝愿   

  1. 北京师范大学化学系,北京 100875
  • 收稿日期:1999-12-06 修回日期:2000-01-21 发布日期:2000-08-15
  • 通讯作者: 傅孝愿

Reaction Mechanism of CIONO2 and O(3P)

Cai Xiao-Ping, Fang De-Cai, Fu Xiao-Yuan   

  1. Department of Chemistry,Beijing Normal University,Beijing 100875
  • Received:1999-12-06 Revised:2000-01-21 Published:2000-08-15
  • Contact: Fu Xiao-Yuan

摘要:

采用密度泛函方法B3LYP/6-31G*研究了反应O(3P) + CIONO_2→CIO + NO_3和反应O(3P) + CIONO_2 →O_2→CIONO的反应机理.从动力学角度考察,计算结果表明,由于前一反应的活化势垒较低,因而是主要反应.该结果与大部分实验者的推论是一致的,对于后一反应,其两种反应途径的活化势垒较为相近,表明两种反应途径均是可能的.

关键词: 硝酸氯, 密度泛函法, 反应机理, 三重态氧O(3P)

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)