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

Abstract

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, NH 2, 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 NH 2, 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 NH 2 radicals has both a high and broad barrier and consequently shows significantly smaller low-temperature rate constants.

Authors:
 [1]; ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Univ. of Stuttgart, Stuttgart (Germany)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1493426
Grant/Contract Number:  
AC02-76SF00515; 40/467-1; 646717
Resource Type:
Accepted Manuscript
Journal Name:
Monthly Notices of the Royal Astronomical Society
Additional Journal Information:
Journal Volume: 482; Journal Issue: 1; Journal ID: ISSN 0035-8711
Publisher:
Royal Astronomical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 79 ASTRONOMY AND ASTROPHYSICS; astrochemistry; methods: numerical; ISM: molecules

Citation Formats

Markmeyer, Max N., Lamberts, Thanja, Meisner, Jan, and Kästner, Johannes. HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid. United States: N. p., 2018. Web. doi:10.1093/mnras/sty2620.
Markmeyer, Max N., Lamberts, Thanja, Meisner, Jan, & Kästner, Johannes. HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid. United States. doi:10.1093/mnras/sty2620.
Markmeyer, Max N., Lamberts, Thanja, Meisner, Jan, and Kästner, Johannes. Tue . "HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid". United States. doi:10.1093/mnras/sty2620. https://www.osti.gov/servlets/purl/1493426.
@article{osti_1493426,
title = {HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid},
author = {Markmeyer, Max N. and Lamberts, Thanja and Meisner, Jan and Kästner, Johannes},
abstractNote = {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.},
doi = {10.1093/mnras/sty2620},
journal = {Monthly Notices of the Royal Astronomical Society},
number = 1,
volume = 482,
place = {United States},
year = {2018},
month = {9}
}

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