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• W2061492675 abstract "We report ab initio calculations of important regions of the potential energy surface for the reaction: O2(3Σ−g) + HOOH → 2 HO2. The reaction is endothermic by 37.5 ± 3 kcal mol−1, as calculated at the QCISD(T)/6-311++G(3df,3pd)//QCISD/6-311G(2df,2p) level of theory. The predicted mechanism is via a simple hydrogen abstraction, with a barrier of 35.3 kcal mol−1, followed by formation of a six-membered complex, which breaks up into two HO2 radicals. If an OH stretching type local vibrational mode of the hydrogen peroxide molecule is excited to the overtone level vOH = 4, the reaction becomes energetically feasible. This overtone-driven reaction will occur in the atmosphere; we estimate the amount of “extra” HOx production by this mechanism to be about 20–30% of the production by H2O2 ultraviolet absorption when the sun is low in the sky, and about 1% when the sun is overhead." @default.
• W2061492675 created "2016-06-24" @default.
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• W2061492675 date "2003-01-01" @default.
• W2061492675 modified "2023-09-30" @default.
• W2061492675 title "Bimolecular reaction of molecular oxygen with overtone excited HOOH: Implications for recycling HO2 in the atmosphere" @default.
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• W2061492675 doi "https://doi.org/10.1039/b304941h" @default.
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