Theoretical study of the proton exchange reaction: HCNH+ + HCN ↔ HNC + HCNH+

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The HCNH+ + HCN ↔ HNC + HCNH+ proton exchange reaction has been investigated by means of quantum chemical calculations with the RHF, MP2, CCSD(T), and B3LYP methods. The overall process corresponds to a proton-assisted HCN ↔ HNC isomerization whose activation barrier is about 10 kcal/mol lower than that of the corresponding 1,2-hydrogen shift. Furthermore, we found that the HNC + HCNH+ reverse reaction represents a possible low-energy channel for the depletion of HNC in molecular clouds. This mechanism might be involved within the regulation of the HCN/HNC abundance ratio in the interstellar space.

Original languageEnglish
Pages (from-to)383-388
Number of pages6
JournalChemical Physics Letters
Issue number5-6
Publication statusPublished - 2002 Feb 26


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