Theoretical investigation of the interstellar CH3NC/CH3CN ratio

Astronomy and Astrophysics – Astrophysics

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Abundance, Acetonitrile, Cyano Compounds, Interstellar Matter, Isomers, Methyl Compounds, Molecular Clouds, Interstellar Chemistry, Quantum Chemistry

Scientific paper

Calculations have been performed to determine the abundance ratio of the metastable isomer CH3NC to the stable isomer CH3CN in dense interstellar clouds. According to gas phase, ion-molecule treatments, these molecules are both synthesized via protonated ion precursors. A calculation has been made of the ratio of the formation rates of the protonated precursor ions, CH3NCH(+) and CH3CNH(+), synthesized via the radiative association reaction between CH3(+) and HCN, which is thought to be the dominant formation process of the two isomeric ions. The calculations, which involve both ab initio quantum chemistry and equilibrium determinations, lead to a predicted CH3NCH(+)/CH3CNH(+) formation rate ratio between 0.1 and 0.4. If this ratio is maintained in the neutral species formed from the precursor ions, theory predicts a sizable abundance for methyl isocyanide (CH3NC) and lends credence to its tentative observation.

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