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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dynamics Insight into Isomerization and Dissociation of Hot Criegee Intermediate CH3CHOO
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Dynamics Insight into Isomerization and Dissociation of Hot Criegee Intermediate CH3CHOO

机译：Dynamics Insight对热Criegee中间体CH3 CH3的异构化和解离

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摘要

We study the isomerization and dissociation of syn-CH3CHOO with high internal energies by combining electronic structure calculations, ab initio molecular dynamics, and RRKM microcanonical variational transition-state theories. The results show a striking effect of the internal energy on the reaction fate of syn-CH3CHOO. With lower internal energies, syn-CH3CHOO prefers isomerizing to vinyl hydroperoxide, which then produces hydroxyl radical. As the available internal energy increases, the O-elimination channel becomes more competitive and eventually the dominant channel. A third channel leading to methyl dioxirane is found to be less competitive than the former two. However, this channel is highly exothermic and produces greenhouse gases CH4 and CO2; thus, further investigation is needed to quantify its potential impact on the atmosphere. The present study provides new insight on clarifying the unimolecular reaction fate of hot syn-CH3CHOO and theoretical solutions for revealing the impact of internal energy on the complex gas phase reactions.
机译：通过结合电子结构计算，AB Initio分子动力学和RRKM微委员会变分态理论，研究了高内部能量的异构化和解离SYN-CH3CHOO的异构化和解离。结果显示了内能量对Syn-CH3CHOO的反应命运的突出效果。内部能量较低，SYN-CH3CHOO更喜欢对乙烯基氢过氧化物的异构化，然后产生羟基。随着可用的内部能量的增加，O消除频道变得更具竞争力，最终是主导渠道。发现导致甲基二氧甲烷的第三通道比前两者更竞争。然而，该渠道高度放热，产生温室气体CH4和CO2;因此，需要进一步调查来量化其对大气的潜在影响。本研究为阐明了热SYN-CH3CHOO的单分子反应命运和理论溶液，以揭示内能量对复杂气相反应的影响，提供了新的洞察。

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