@Article{AlbernazBarr:2019:CoHDHD,
author = "Albernaz, Alessandra F. and Barreto, Patr{\'{\i}}cia Regina
Pereira",
affiliation = "{Universidade de Bras{\'{\i}}lia (UnB)} and {Instituto Nacional
de Pesquisas Espaciais (INPE)}",
title = "Theoretical studies of CN + H2(D2) reactions: competition between
H(D)\‑abstractions in H(D) + HCN(DCN)/HNC(DNC) channels",
journal = "Theoretical Chemistry Accounts",
year = "2019",
volume = "138",
number = "7",
pages = "e93",
month = "July",
keywords = "CN+H2 reaction · HCN and HNC radicals · Hydrogen abstraction ·
Thermal rate constant.",
abstract = "The CN + H2 reaction was investigated by considering the two
possible channels, H + HCN and H + HNC, taking into account the
isotopic efects and with the vibrationally excited states. The
frequencies and structures for all species of the CN +
H2\∕D2 reaction were calculated using G3 method for further
kinetics calculation. The thermal rate constants were calculated
using the conventional transition-state theory (TST) and canonical
variational transition-state theory (CVT) by APUAMA code, over the
temperature range from 200 to 4000 K. In addition, rate coefcients
for vibrationally excited reactants CN (v = 1) or H2 (v = 1) or D2
(v = 1) are presented. The branching ratio for the partitioning
into H/D + HCN/DCN or H/D + HNC/DNC has, also, been determined.
The results showed that the CN(v = 0) + H2(v = 0) \→ H +
HCN channel is dominant at all range of temperature, while CN (v =
1) + H2(v = 0) \→ H + HNC channel is dominant at T
\≥ 1900 K. The isotopic efects are the same behavior that
CN(v = 0, 1) + H2(v = 0, 1) \→ H + HCN/HNC reactions.
Reasonable agreement was found between the experimental results
and the rate constants predicted by conventional transition-state
theory, with tunneling correction, using the theoretical
transition-state properties.",
doi = "10.1007/s00214-019-2479-1",
url = "http://dx.doi.org/10.1007/s00214-019-2479-1",
issn = "1432-881X",
language = "en",
targetfile = "Albernaz-Barreto2019_Article_TheoreticalStudiesOfMathrmCNH2.pdf",
urlaccessdate = "03 jun. 2024"
}