DFT calculations with the symmetrized kohn–sham formalism for the electronic structure of the high-energy states of nitrogen dioxide

Abstract

UDC 539.192+546.172 I. I. Zakharov Quantum-chemical calculations of the electronic structure of the high-energy states of NO 2 were performed by the density functional method with symmetrized Kohn-Sham formalism. The results from the DFT calculation of the NO 2 * excited states agree well with experimental data and ab initio calculations. The reactivity of the long-lived excited state NO 2 * (C 2 A²) during photochemical conversion to NO 3 was investigated.

Reaction of the N Atom with Electronically Excited O2 Revisited: A Theoretical Study

“…However, apart from some preliminary studies, ,, it is still unclear how such stimulation of fuel oxidation can affect the associated formation of nitrogen oxides (although there are certain prerequisites for reducing NO x emission in this case ,, ), especially since the kinetics of NO x formation in the presence of electronically excited species is very complex, ,,, while the role of excited molecules ,,, and intermediates , in NO x chemistry can be decisive.…”

“…At the same time, it is known that electronic excitation can substantially alter molecular properties, especially, reactivity, 45,74−77 as a result of which the use of nonequilibrium O 2 (air) discharge plasma containing highly reactive electronically excited molecules [essentially, O 2 (a 1 Δ g ) and N 2 (A 3 Σ u + )] can promote ignition and combustion of various fuel/O 2 (air) mixtures. 45,60,77−82 However, apart from some preliminary studies, 44,82,83 it is still unclear how such stimulation of fuel oxidation can affect the associated formation of nitrogen oxides (although there are certain prerequisites for reducing NO x emission in this case 44,63,84 ), especially since the kinetics of NO x formation in the presence of electronically excited species is very complex, 56,60,66,85 while the role of excited molecules 61,63,82,86 and intermediates 87,88 in NO x chemistry can be decisive.…”