TY - JOUR
T1 - Theoretical study of the proton exchange reaction
T2 - HCNH+ + HCN ↔ HNC + HCNH+
AU - Pichierri, Fabio
N1 - Funding Information:
The author is thankful to Prof. Eric Herbst (Ohio State University) for his encouraging comments and for a copy of [1] . Also the comments of an anonymous referee are gratefully acknowledged. This research was supported by RIKEN (The Institute of Physical and Chemical Research, Japan).
PY - 2002/2/26
Y1 - 2002/2/26
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(02)00049-0
DO - 10.1016/S0009-2614(02)00049-0
M3 - Article
AN - SCOPUS:0037176817
SN - 0009-2614
VL - 353
SP - 383
EP - 388
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -