Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (05): 389-392.doi: 10.3866/PKU.WHXB20000502

• Communication • Previous Articles     Next Articles

Mechanism of the C(3P)H2S Reaction

Kuang Ping-Xian, Chen Bo-Zhen, Huang Ming-Bao   

  1. Graduate School,University of Science and Technology of China,Beijing 100039
  • Received:2000-01-19 Revised:2000-03-01 Published:2000-05-15
  • Contact: Chen Bo-Zhen

Abstract:

The mechanisms of the C(3P)+H 2S→HCS+H and C(3P)+H 2S → HSC+H reactions have been studied at the UMP2/6-31G(d,p),UMP2/6-311G(d,p),and G2 levels, and six transition states and three intermediates have been located along the reaction paths. The predicted path for the C(3P)+H2S→HCS+H reaction is: C(3P)+H2S→IM1→TS1→IM2→TS4→HCS+H, in line with the reaction process suggested by Lee et al. [1] in which only the intermediates were given. Our energetic results indicate that the C(3P)+H2S→HCS+H reaction is more favorable than the C(3P)+H 2S→HSC+H reaction, in agreement with experiment.

Key words: Radical, Reaction mechanism, Ab initio study