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

Journal Article · · Monthly Notices of the Royal Astronomical Society
 [1]; ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Univ. of Stuttgart, Stuttgart (Germany)
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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.

Research Organization:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-76SF00515; 40/467-1; 646717
OSTI ID:
1493426
Journal Information:
Monthly Notices of the Royal Astronomical Society, Vol. 482, Issue 1; ISSN 0035-8711
Publisher:
Royal Astronomical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

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Figures / Tables (15)

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
79 ASTRONOMY AND ASTROPHYSICS
astrochemistry
methods: numerical
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