Theoretical studies on atmospheric reactions of CH₂FO₂ with HO₂ and HO₂鈰匟₂O complex

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• 作者：Tianlei Zhang^a ; Guona Li^a ; Wenliang Wang^a ; ^{wlwang@snnu.edu.cn} ; Yongmei Du^b ; Chunying Li^b ; Jian Lü ; ^b
• 关键词：Atmospheric reaction ; CH2FO2 radical ; HO2· ; H2O complex ; Water effect ; Reaction mechanism
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 期刊代码：pc22_2210271X
• 类别：ch
• 出版时间：1 July, 2012
• 卷：991
• 期：Complete
• 页码：13-21
• 文件大小：1437 K

摘要

The formations of CHFO, ¹O₂, O₃ and ³O₂ in CH₂FO₂ + HO₂ and CH₂FO₂ + HO₂鈰匟₂O reaction are studied by employing the quantum chemical calculations with B3LYP and CCSD(T) theoretical methods, canonical variational transition (CVT) state theory with small curvature tunneling (SCT) correction. The calculated results show that the formations of CHFO and ³O₂ are main products in the naked reaction of CH₂FO₂ + HO₂. When water is added, the formations of CHFO and O₃ are main products in CH₂FO₂ + HO₂鈰匟₂O reaction. Moreover, the calculated rate constants for the title reaction without and with a water molecule show that, although the single water molecule plays a positive catalytic effect on enhancing the rate for CHFO and O₃ formation, in humid conditions the effective rate of CH₂FO₂ + HO₂ reaction will changes little with respect to dry conditions.