Theoretical study of the mechanism for the ClOO + NO reaction on the singlet potential energy surface |
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| Authors: | Yang Sun Miao Sun |
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| Institution: | (1) Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Material Science and Chemical Engineering, Harbin Engineering University, Harbin, 150001, People’s Republic of China;(2) College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, People’s Republic of China |
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| Abstract: | A detailed quantum chemical study is performed on the mechanism of ClOO + NO reaction at the B3LYP/6-311+G (2d) level of theory
combined with CCSD (T) single point energy calculation. The possible product channels for the reaction are obtained and discussed
on the basis of the singlet ClNO3] potential energy surface. The calculation indicates that the dominant product for the title reaction is ClO + NO2 by the direct dissociation of the initial adduct, and the formation of the other products is much less likely since they
are unfavorable kinetically. A comparison is also made between the title reaction and the analogous reaction of FO2 + NO to gain a deeper insight into the mechanism of the XO2 + NO reactions. |
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