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Full dimensional potential energy surface and low temperature dynamics of the H_2CO+OH --> HCO + H_2O reaction

Abstract

A new method is proposed to represent analytically the potential energy surface of reactions involving polyatomic molecules capable to describe accurately long range interactions and saddle points, needed to describe low temperature collisions. It is based on two terms, a reactive force field term and a many body term. The reactive force field term describes accurately the fragments, long interactions among them and the saddle points for reactions. The many body term increase the desired accuracy everywhere else. This method has been applied to the OH + H_2CO --> H$_2$O + HCO, giving a barrier of 27.4 meV. The simulated classical rate constants with this potential are in good agreement with recent experimental results [ Ocaña et al., Astrophys. J., 2017, submitted ], showing and important increase for temperatures below 100K. The reaction mechanism is analyzed in detail here, and explains the observed behavior at low energy by the formation of long lived collision complexes, with roaming trajectories, with a capture observed for very long impact parameters, > 100 a.u., determined by the long range dipole-dipole interaction.

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Publication details

The article was received on 04 Aug 2017, accepted on 08 Sep 2017 and first published on 08 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP05307J
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Full dimensional potential energy surface and low temperature dynamics of the H_2CO+OH --> HCO + H_2O reaction

    A. Zanchet, P. del Mazo, A. Aguado, O. Roncero, E. Jimenez, A. Canosa, M. Agundez and J. Cernicharo, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05307J

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