Oxygen Atom Exchange Mechanism in Reaction of OH Radical with AsO |
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| Authors: | CHI Yu-juan YU Hai-tao FU Hong-Gang HUANG Xu-Ri LI Ze-sheng SUN Chia-Chung |
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| Institution: | 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 |
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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. |
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| Keywords: | HOAsO radical Density functional theory Oxygen atom exchange |
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