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Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH2OO with H2O molecule

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Abstract

In the present theoretical investigation, the mechanism and kinetics of the reaction of the simplest Criegee intermediate CH2OO with water molecule is studied in detail. The rate coefficients for the formation of different products, especially OH radical through the mechanism CH2OO + H2O → HMHP → HOCH2O + OH, are calculated. The structures of the stationary points involved in the CH2OO + H2O reaction are explored by the meta-GGA density functional method M11-L employing MG3S basis set. Accurate energies are obtained by electronic energy calculations at W1RO and CCSDT(Q) levels of theory. The title reaction proceeds via formation of a relatively strong hydrogen-bonded complex. Next, the energized adduct hydroxymethyl hydroperoxide (HMHP) is formed which could be stabilized by molecular collisions or dissociates to HOCH2O• + OH• (P1), HCOOH + H2O (P2), CH2O + HOOH (P3) or CH2O + H2OO (P4). Here, a two-transition-state model is used to estimate the effective transition-state flux through the initial step of the process. A master equation formalism is used to calculate the collisional stabilization of HMHP. A flexible transition-state model is used to calculate the micro-canonical rate coefficients for the dissociation process HMHP → OCH2O + OH. It is found that the computed rate coefficients are not affected by considering the formation of initial hydrogen-bonded complex. In addition, HOCH2O• + OH• is major product of the CH2OO + H2O reaction over a vast temperature and pressure range of atmospheric importance.

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Acknowledgements

We are grateful to Shahid Bahonar University of Kerman Research Council for the financial support of this research.

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  1. Department of Chemistry, College of Science, Shahid Bahonar University of Kerman, 76169-14111, Kerman, Iran

    Vahid Saheb

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Saheb, V. Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH2OO with H2O molecule. Theor Chem Acc 140, 73 (2021). https://doi.org/10.1007/s00214-021-02779-0

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