caa a22 4500 605487790 CHVBK 20210128100452.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00214-015-1626-6 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1626-6 Theoretical study on the degradation mechanism of carbamate pesticides with OH radicals [Elektronische Daten] [Shengmin Sun, Kun Zhang, Hui Zhang] Reactions of carbamate pesticides with OH radicals played a very important role in atmospheric chemistry. A series of reactions of 4 carbamate pesticides with OH radicals in the atmosphere were investigated by the dual-level direct dynamics method. The rate constants for twenty-seven reaction channels were calculated by improved canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200-1,000K. The total rate constants are in good agreement with the available experimental value, and the three-parameter expressions k a (T)=4.65×10−28 T 4.76 exp(2,845.48/T), k b (T)=2.04×10−17 T 2.07 exp(204.44/T), k c (T)=2.62×10−20 T 2.74 exp(1,146.08/T), k d (T)=1.09×10−22 T 3.59 exp(1,144.99/T) cm3molecule−1s−1 were given. The results indicate that the H-abstraction reaction from methyl is a major reaction channel. This study could provide a deep understanding of the reaction mechanism and be conducive to the further laboratory investigation. Springer-Verlag Berlin Heidelberg, 2015 Gas-phase reaction nationallicence Rate constant nationallicence Transition state nationallicence Carbamate pesticides nationallicence Sun Shengmin College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China aut Zhang Kun College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China aut Zhang Hui College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-15 1432-881X 134:3<1 2015 134 214 https://doi.org/10.1007/s00214-015-1626-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1626-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Sun Shengmin College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China aut NATIONALLICENCE 700 1- Zhang Kun College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China aut NATIONALLICENCE 700 1- Zhang Hui College of Chemical and Environmental Engineering, Harbin University of Science and Technology, 150080, Harbin, People's Republic of China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-15 1432-881X 134:3<1 2015 134 214