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• W2110463721 abstract "Density functional theory (DFT) was used to study the β-myrcene ozonolysis reaction. The reactants, intermediates, transition states, and products were optimized at the MPWB1K/6–31G(d,p) level. The single-point energies were performed at the MPWB1K/6–311+G(3df,2p) level. The profiles of the potential energy surfaces were constructed and the rate constants of the reaction steps were analyzed. The possible reaction mechanisms for the ozonolysis intermediates in real atmosphere are also discussed. Based on quantum chemistry information, the rate constants were calculated using Rice–Ramsperger–Kassel–Marcus (RRKM) theory and the canonical variational transition-state theory (CVT) with small curvature tunneling effect (SCT). Arrhenius equations of rate constants over the temperature range of 200–800 K are provided, and the lifetimes of the reaction species in the troposphere were estimated according to rate constants." @default.
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• W2110463721 date "2012-08-01" @default.
• W2110463721 modified "2023-09-27" @default.
• W2110463721 title "Theoretical study on the chemical formation mechanism of a β-myrcene ozonolysis reaction under atmospheric conditions" @default.
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• W2110463721 doi "https://doi.org/10.1139/v2012-050" @default.
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