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- W1869495087 abstract "The detailed potential energy surface for the reactions of Criegee intermediate (CI, CH2OO) with acetaldehyde (CH3CHO) has been investigated at CCSD(T)/AUG-cc-pVTZ//B3LYP/6-311++G(2d,2p) level of theory. The results show that the feasible products are HCHO + CH3COOH, HCOOH + CH3CHO or HCHO + CH3CHOO obtained by different channels. These studies can explain the mechanism of the formation of the products obtained by the experiment." @default.
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- W1869495087 date "2015-12-01" @default.
- W1869495087 modified "2023-10-04" @default.
- W1869495087 title "Theoretical studies on the reactions of the simplest Criegee intermediate CH2OO with CH3CHO" @default.
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- W1869495087 doi "https://doi.org/10.1016/j.comptc.2015.10.013" @default.
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