Ab Initio Calculations on Sequential Reactions of
Nitric Oxide with Titanium Ions in the Gas Phase
Posted on 2020-06-11 - 21:04
Potential
energy surfaces of sequential reactions of NO with Ti+ ion
in the gas phase were investigated for various spin multiplicities
using the coupled-cluster and the multireference configuration interaction
methods. The mechanisms of Ti+ reactions with up to four
NO molecules were fully determined, with all transition-state structures
being found by relaxed surface scans and confirmed by the intrinsic
reaction coordinate (IRC) calculations. The reaction mechanisms are
consistent with the products observed in mass spectrometric experiments.
In the first reaction, the nitrogen atom and TiO+ ion are
produced with intersystem crossings for singlet and triplet states.
The OTi(NO)+ complex is formed in the second reaction,
and the third reaction involves N–N bond formation, yielding
the N2O molecule and TiO2+ ion. The
fourth NO molecule reacts with the TiO2+ ion
in an electron-transfer reaction to produce final products TiO2 and NO+. The coupled-cluster relative energies
were used as a reference to evaluate the overall performance of common
density functionals for this particular reaction.
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Safaei, Zahra; Shayesteh, Alireza (2020). Ab Initio Calculations on Sequential Reactions of
Nitric Oxide with Titanium Ions in the Gas Phase. ACS Publications. Collection. https://doi.org/10.1021/acs.jpca.0c03461
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