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Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere [Chemistry]

Obtaining rate constants and tropospheric lifetimes of Criegee intermediates is of critical significance for atmospheric modeling. We report calculations that can produce quantitative rate constants by variational transition state theory with corner-cutting tunneling based on implicit potential energy surfaces calibrated against high-level calculations. Demonstration of this capability is particularly significant because the calculations can fully cover the atmospheric conditions, which is hard to do by experiment. The present results also show the usefulness of the M11-L and MN15-L density functionals in describing this nominally multireference system. Modern quantum chemistry is now accurate enough to be used for atmospheric chemistry, and the present methods and strategies can be also be used to study other atmospherically important reactions of other medium-sized molecules.

Authors:   Bo Long; Junwei Lucas Bao; Donald G. Truhlar
Journal:   Proceedings of the National Academy of Sciences current issue
Volume:   115
edition:   24
Year:   2018
Pages:   6135
DOI:   10.1073/pnas.1804453115
Publication date:   12-Jun-2018
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