In:
IOP Conference Series: Earth and Environmental Science, IOP Publishing, Vol. 545, No. 1 ( 2020-07-01), p. 012023-
Abstract:
We performed the theoretical potential energy surface investigation on the mechanism of H 2 CN + OH at the CCSD(T)/6-311++G(2df, p), G3B3, CCSD(T)/aug-cc-pVTZ and CCSD(T)/aug-cc-pVQZ single-point levels using the B3LYP/6-31++G(d, p), BH & HLYP/6-31++G(d, p), and QCISD/6-311++G(d, p) optimized geometrie. We found that two reaction channels were feasible: 1) the quasi hydrogen abstraction of H 2 CN by OH to form product HCN + H 2 O via NC(H)H…OH, and 2) the addition elimination to form HCN + H 2 O.
Type of Medium:
Online Resource
ISSN:
1755-1307
,
1755-1315
DOI:
10.1088/1755-1315/545/1/012023
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
2020
detail.hit.zdb_id:
2434538-6
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