Theoretical study on the chemical formation mechanism of a β-myrcene ozonolysis in atmospherie.pdfVIP

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Theoretical study on the chemical formation mechanism of a β-myrcene ozonolysis in atmospherie.pdf

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Theoretical study on the chemical formation mechanism of a β-myrcene ozonolysis in atmospherie

708 Theoretical study on the chemical formation mechanism of a β-myrcene ozonolysis reaction under atmospheric conditions Yuyang Zhao, Jing Bai, Chenxi Zhang, Chen Gong, and Xiaomin Sun 2 1 Abstract: Density functional theory (DFT) was used to study the b-myrcene ozonolysis reaction. The reactants, intermediates, / 0 2 transition states, and products were optimized at the MPWB1K/6–31G(d,p) level. The single-point energies were performed at / 0 the MPWB1K/6–311+G(3df,2p) level. The profiles of the potential energy surfaces were constructed and the rate constants of 1 n the reaction steps were analyzed. The possible reaction mechanisms for the ozonolysis intermediates in real atmosphere are also o y discussed. Based on quantum chemistry information, the rate constants were calculated using Rice–Ramsperger–Kassel–Marcus t i s (RRKM) theory and the canonical variational transition-state theory (CVT) with small curvature tunneling effect (SCT). r e v Arrhenius equations of rate constants over the temperature range of 200–800 K are provided, and the lifetimes of the i n reaction species in the troposphere were estimated according to rate constants. U M Key words: myrcene ozonolysis, DFT, RRKM theory, CVT/SCT, rate constant. A Résumé : On a fait appel à la théorie de la fonctionnelle de la densité (TFD) pour étudier la réaction d’ozonolyse du myr- s a cène. On a optimisé les réactifs, les intermédiaires, les états de transition et les produits au niveau MPWB1K