Organic synthesis in the interstellar medium by low-energy carbon irradiation

E.J. McBride, T.J. Millar, J.J. Kohanoff

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We present a first principles molecular dynamics (FPMD) study of the interaction of low-energy neutral carbon projectiles with amorphous solid water clusters at 30 K. Reactions involving the carbon atom at an initial energy of 11 and 1.7 eV with 30-molecule clusters have been investigated. Simulations indicate that the formation of hydroxymethylene, an intermediate in formaldehyde production, dominates at the higher energy. The reaction proceeds by fragmenting a water molecule, binding the carbon to the OH radical, and saturating the C valence with a hydrogen atom that can arise from the originally dissociated water molecule, or through a chain of proton transfer events. We identified several possible pathways for the formation of HCOH. When the initial collision occurs at the periphery of the cluster, we observe the formation of CO and the evaporation of water molecules. At the lower energy water fragmentation is not favorable, thus leading to the formation of weakly bound carbon-water complexes.
Original languageEnglish
Pages (from-to)9666-9672
JournalJournal of Physical Chemistry A
Volume117
Issue number39
Early online date10 May 2013
DOIs
Publication statusPublished - 03 Oct 2013

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