Density Functional Theory Study of the Catalytic Reaction of $N_2O(^1\sum)$ with $CO(^1\sum^+)$ by $Ni^+$
Year: 2014
Author: Dong-Ping Chen, Ke Gai, Chao Kong, Yan-Xia Han, Li-Jie Hou, Bo-Wang Wu
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 1 : pp. 9–20
Abstract
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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.031313.062013a
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 1 : pp. 9–20
Published online: 2014-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 12
Keywords: density functional theory crossing point molecule orbital(MO) natural bond orbital (NBO) spin-orbit coupling (SOC).