Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (3): 432-437. Previous Articles     Next Articles

Original Articles

CH_3SGN与O_2气相反应机理的理论研究

王少坤;张庆竹;曹成波;顾月姝   

  1. 山东大学化学与化工学院,济南(250100)
  • 出版日期:2002-03-15 发布日期:2002-03-15

Theoretical Study of the Gas Phase Reaction of CH_3S with O_2

Wang Shaokun;Zhang Qingzhu;Cao Chengbo;Gu Yueshu   

  1. School of Chemistry and Chemical Industry, Shandong University, Jinan(250100)
  • Online:2002-03-15 Published:2002-03-15

A series of key stationary points of potential energy surface (PES) for the CH_3S + O_2 system was calculated at the G3(MP2) level. The calculations reveal four intermediates, nine transition states and six product channels. With the stationary points and TST-RRKM theory, the reaction rates are calculated, gas phase reaction mechanism of CH_3S + O_2 is discussed. At low temperature, the reaction producing CH_3SOO is the main channel. At high temperature, the addition elimination mechanism giving products of CH_3 + SO_2 and H-abstraction mechanism giving products of CH_2S + HO_2 are dominant reaction channels, the other products might be neglected.

Key words: AB INITIO CALCULATION, methylthiyl, FREE RADICAL, REACTION MECHANISM

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