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Chemical Research in Chinese Universities ›› 2002, Vol. 18 ›› Issue (3): 341-344.

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Oxygen Atom Exchange Mechanism in Reaction of OH Radical with AsO

CHI Yu-juan1, YU Hai-tao1,2, FU Hong-gang1,2, HUANG Xu-ri2, LI Ze-sheng2, SUN Chia-chung2   

  1. 1. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, P. R. China;
    2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
  • Received:2001-06-09 Online:2002-08-24 Published:2011-08-04
  • Supported by:

    Supported by the National Natural Science Foundation of China(No.20171015, 20171016), the Natural Sicence Foundation of Heilongjiang Province of China (No.E00-16), the Science Foundation for Excellent Youth of Heilongjiang University (2002), and the State Key Laboratory of Theoretical and Computational Chemistry.

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Abstract: Oxygen atom exchange reaction mechanism in the reaction of OH radicals with AsO was investigated by means of the density functional theory (DFT) with 6-311++G(3df,3pd) and 6-311++G(d,p) basis sets. The calculated results suggest that the reaction between OH and AsO should make the oxygen atoms exchange rapidly because the barrier to isomerization is significantly less than the HO-AsO bond dissociation energy.

Key words: HOAsO radical, Density functional theory, Oxygen atom exchange