【摘 要】
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The photochemistry of Criegee intermediates(CIs)plays a significant role in atmospheric chemistry but is relatively less known compared with their thermal r
【机 构】
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KeyLaboratoryforMacromolecularScienceofShaanxiProvince,KeyLaboratoryofSyngasConversionofShaanxiProvi
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The photochemistry of Criegee intermediates(CIs)plays a significant role in atmospheric chemistry but is relatively less known compared with their thermal reactions.Using multireference CASPT2 electronic structure calculations and CASSCF trajectory surface-hopping(TSH)molecular dynamics,we have revealed the unimolecular photochemical reactions of simplest CI(CH2OO,sCI)[1] as well as the methyl and vinyl substituted CIs(CRHCOO,R=-CH3,-CH=CH2),etc.
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