Atmospheric chemistry of CHBr2O2: a theoretical study on mechanisms and kinetics of the CHBr2O2 + ClO reaction
Sign Up to like & getrecommendations! Published in 2020 at "Structural Chemistry"
DOI: 10.1007/s11224-020-01546-4
Abstract: CCSD(T)//B3LYP calculations of the potential energy surfaces (PESs) are associated with the rate constants and branch ratio of products using the RRKM (Rice–Ramsperger–Kassel–Marcus) theories to research the mechanism and product distribution of the CHBr2O2 with… read more here.
Keywords: atmospheric chemistry; clo reaction; chemistry; chbr2o2 clo ... See more keywords
Theoretical investigations on the atmospheric C2H5O2 + ClO reaction
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DOI: 10.1016/j.comptc.2018.03.017
Abstract: Abstract Mechanisms and channels of the C 2 H 5 O 2 + ClO reaction in atmosphere were investigated using quantum chemistry method, i.e., CCSD(T)/6-311++G(2d,2p)//B3LYP/6-311++G(d,p) levels of theory. Our result indicates that the title reaction occurs… read more here.
Keywords: atmospheric c2h5o2; investigations atmospheric; chemistry; reaction ... See more keywords