Theoretical investigation of the interstellar CH3NC/CH3CN ratio

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.