Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (11): 990-996.doi: 10.3866/PKU.WHXB19991107

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Theoretical Studies in the Reaction of Atomic O(3P) with CS2

Meng Ling-Peng, Zheng Shi-Jun, Cai Xin-Hua   

  1. Department of Chemistry,Hebei Teachers University,Shijiazhuang 050091
  • Received:1999-02-24 Revised:1999-04-05 Published:1999-11-15
  • Contact: Zheng Shi-Jun


Ab initio calculation, intrinsic reaction coordinate (IRC) tracing and topological analysis of electron density have been carried out for the reaction of atomic O(3P)with CS2. Minima and saddle points leading to the formation of CS+SO, S+OCS and S2+CO were found. Stationary points were located at the UHF/6 31G*level and the energies were corrected at the UMP2/6 31G*level. Stationary points on each one of the three reaction channels were confirmed by the IRC tracing. Topological analysis of electron density was employed for investigating the changes of chemical bonds in the reaction process. The calculated result reveals that all minima and transition states have Cs symmetry, i.e., the Cs symmetry is maintained on the whole pathway for every reaction channel. The reaction channel (1), O+CS2→CS+SO, is easier to be achieved than the other two because of its low energy barrier. It is in agreement with the experimental observations. The detailed information for the reaction mechanism has been discussed.  

Key words: Ab initio, Reactionmechanism, Intrinsicreaction coordinate, Topological analysis of electron density