Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (06): 517-521.doi: 10.3866/PKU.WHXB20000608

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Mechanism and Kinetics of the F+NCO Reaction

Hou Hua, Wang Bao-Shan, Gu Yue-Shu   

  1. School of Chemistry,Shandong University,Jinnan 250100
  • Received:1999-10-26 Revised:2000-01-13 Published:2000-06-15
  • Contact: Gu Yue-Shu E-mail:guojz@icm.sdu.edu.cn

Abstract:

The reaction of F( 2P) with NCO(X 2Π) on 3A″potential surface has been studied theoretically using G2(MP2) level. Two reaction pathways leading to the NF(X 3Σ-) radicals, i.e., cis and trans F→N addition elimination, were revealed. The cis pathway has the lower entrance energy barrier (20.9 kJ•mol-1).The rate constants were calculated using the transition state theory. It has been shown that the NF(X 3Σ-) radical can be formed directly on the triplet potential energy surface with a slow rate. In addition, the FC(N)O radical was found to be a possible product.

Key words: Ab initio, Potential energy surface, Addition/elimination, Rate constant, NF(X3Σ-) radical