Ion-Ice Astrochemistry: Barrierless Low-energy Deposition Pathways to HCOOH, CH3OH, and CO2 on Icy Grain Mantles from Precursor Cations

Details Ion-Ice Astrochemistry: Barrierless Low-energy Deposition Pathways to HCOOH, CH3OH, and CO2 on Icy Grain Mantles from Precursor Cations Ion-Ice Astrochemistry: Barrierless Low-energy Deposition Pathways to HCOOH, CH3OH, and CO2 on Icy Grain Mantles from Precursor Cations

Feb 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011apj...728...44w&link_type=abstract

The Astrophysical Journal, Volume 728, Issue 1, article id. 44 (2011).

Astronomy and Astrophysics

Astronomy

Astrochemistry, Ism: Molecules, Molecular Processes

Scientific paper

A new family of very favorable reaction pathways is explored involving the deposition of ions on icy grain mantles with very low energies. Quantum chemical cluster calculations at the MP2/6-31+G** level in 4H2O clusters and at the B3LYP/6-31+G** level in 17H2O clusters indicate that HCO+ and CH3 + are able to react spontaneously with one of the water molecules in the cluster to form protonated formic acid (HCOOH2 +) and protonated methanol (CH3OH2 +), respectively. It is furthermore found that these initial adducts spontaneously transfer their excess protons to the cluster to form neutral formic acid and methanol, plus solvated hydronium, H3O+. In the final case, if a CO molecule is bound to the surface of the cluster, OH+ may react with it to form protonated carbon dioxide (HCO2 +), which then loses its proton to yield CO2 and H3O+. In the present model, all of these processes were found to occur with no barriers. Discussion includes the analogous gas-phase processes, which have been considered in previous studies, as well as the competitive abstraction pathway for HCO+ + H2O.

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