HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid

Markmeyer, Max N.; Lamberts, Thanja; Meisner, Jan; Kästner, Johannes

doi:10.1093/mnras/sty2620

Title: HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid

Journal Article · 24 September 2018 · Monthly Notices of the Royal Astronomical Society

DOI: https://doi.org/10.1093/mnras/sty2620 · OSTI ID:1493426

Markmeyer, Max N. ^[1];

^[1]; Meisner, Jan ^[1];

^[1]

Univ. of Stuttgart, Stuttgart (Germany)

Rate constants for the radical-induced hydrogen abstraction from formic acid, HCOOH, are presented here. Only those reactions leading to the formation of HOCO were investigated. The astrochemically relevant radicals OH, NH₂, and H were considered to induce the H-abstraction. Tunnelling was taken into account by using the instanton method for rate constant calculations. For reactions relevant on grain surfaces, the unimolecular rate constant is of particular importance. For the reactions with OH and NH₂, a corresponding deep pre-reactive minimum can be found that contributes to the barrier height and thus slows down the reaction. In general though, abstraction induced by OH radicals is found to be the fastest. The reaction with the H atoms becomes increasingly important at low temperatures, because of the narrow barrier through which tunnelling is efficient. In conclusion, the reaction with NH₂ radicals has both a high and broad barrier and consequently shows significantly smaller low-temperature rate constants.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1493426

Journal Information:: Monthly Notices of the Royal Astronomical Society, Journal Name: Monthly Notices of the Royal Astronomical Society Journal Issue: 1 Vol. 482; ISSN 0035-8711

Publisher:: Royal Astronomical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid

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