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

AuthorsZanchet, Alexandre ; Mazo, Pablo del; Aguado, Alfredo ; Roncero, Octavio ; Jiménez, Elena; Canosa, A.; Agúndez, Marcelino ; Cernicharo, José
Issue Date8-Sep-2017
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 20: 5415-5426 (2018)
AbstractA 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 + HCO → HO + 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, >100 a.u., determined by the long-range dipole-dipole interaction.
Description12 pag.s., 11 figs., 3 tabs. -- This article replaces the version published on 8th September 2017, to provide an updated citation for ref. 19.
Publisher version (URL)http://doi.org/10.1039/C7CP05307J
Identifiersdoi: 10.1039/c7cp05307j
issn: 1463-9076
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