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- W2034962521 abstract "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." @default.
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- W2034962521 date "2002-02-01" @default.
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- W2034962521 title "Theoretical study of the proton exchange reaction: HCNH++HCN↔HNC+HCNH+" @default.
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- W2034962521 doi "https://doi.org/10.1016/s0009-2614(02)00049-0" @default.
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