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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (11): 1365-1368. 上一篇    下一篇

研究论文

单重态CCl~2与O~3反应的热力学及动力学性质研究

殷平;陈先阳;张建强;居冠之;李重德;忻新泉   

  1. 南京大学配位化学国家重点实验室.南京(210008);南京大学化学系.南京 (210008);上海交通大学应用化学系.上海(200030)
  • 发布日期:2000-11-15

Thermodynamic and kinetic studies on the reaction of singlet CCl~2 and O~3

Yin Ping;Chen Xianyang;Zhang Jianqiang;Ju Guanzhi;Li Zhongde;Xin Xinquan   

  1. Nanjing Univ, Coordinat Chem State Key Lab.Nanjing(210008);Nanjing Univ, Dept Chem.Nanjing(210008);Shanghai Jiao Tong Univ, Dept Appl Chem.Shanghai(200030)
  • Published:2000-11-15

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在量化计算的基础上运用统计热力学和Wigner校正的Eyring过渡态理论研究了不同温度下单重态CCl~2和臭氧O~3反应的热力学及动力学性质。计算结果表明该反应在低温下具有热力学优势，而在高温下具有动力学优势。

关键词: 臭氧, 二氯化碳, 反应热力学, 单重态, 过渡态理论

The thermodynamic and kinetic studies have been carried out on the reaction of singlet CCl~2 and ozone O~3 at 200K～2000K, using statistic thermodynamic and Eyring transition state theory with Wigner correction on the basis of quantum chemistry. It is concluded that the reaction is thermodynamically favored at low temperatures but kinetically favored at high temperatures.

Key words: OZONE, SINGLET, TRANSITION STATE THEORY

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