TY - JOUR
T1 - Density Functional Theory Study of the Catalytic Reaction of $N_2O(^1\sum)$ with $CO(^1\sum^+)$ by $Ni^+$
AU - Chen , Dong-Ping
AU - Gai , Ke
AU - Kong , Chao
AU - Han , Yan-Xia
AU - Hou , Li-Jie
AU - Wu , Bo-Wang
JO - Journal of Atomic and Molecular Sciences
VL - 1
SP - 9
EP - 20
PY - 2014
DA - 2014/05
SN - 5
DO - http://doi.org/10.4208/jams.031313.062013a
UR - https://global-sci.org/intro/article_detail/jams/8285.html
KW - density functional theory, crossing point, molecule orbital(MO), natural bond orbital (NBO), spin-orbit coupling (SOC).
AB - <p style="text-align: justify;">The mechanism of the cyclic reaction $CO(C_{\infty v}, ^1\sum^+) + N_2O(C_{\infty v}, ^1\sum^+) \rightarrow N_2
(D_{\infty h}, ^1\sum^+_g)+ CO_2(D_{\infty h},^1\sum^+_g)$ catalyzed by $Ni^+$ has been investigated on both double
and quartet potential energy surfaces (PESs). The reactions were studied by the
UB3LYP density functional theory. The calculated results of different spin PES show
that the reaction proceeds in a two-step manner and spin crossing between different
PES occurs. The involved crossing between the PES has been discussed by means of
the intrinsic reaction coordinate approach used by Yoshizawa et al., and the crossing
points were located. Furthermore, the spin-orbit coupling (SOC) is calculated between
electronic states of different multiplicities at the crossing points to estimate the intersystem
crossing probabilities.</p>