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Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction

Abstract : A new method is proposed to analytically represent the potential energy surface of reactions involving polyatomic molecules capable of accurately describing 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 accurately describes the fragments, long-range interactions among them and the saddle points for reactions. The many-body term increases the desired accuracy everywhere else. This method has been applied to the OH + H2CO → H2O + HCO reaction, 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 an important increase at temperatures below 100 K. 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, andgt;100 a.u., determined by the long-range dipole-dipole interaction. © 2018 the Owner Societies.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01739981
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Submitted on : Wednesday, March 21, 2018 - 3:15:14 PM
Last modification on : Wednesday, June 19, 2019 - 4:14:02 PM

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A. Zanchet, P. del Mazo, A. Aguado, O. Roncero, E. Jiménez, et al.. Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (8), pp.5415-5426. ⟨10.1039/c7cp05307j⟩. ⟨hal-01739981⟩

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