The long-lived reactive nitrogen species in the troposphere: DFTB model for atmospheric applications.

The longest lived reactive NO molecule formation in a dry and clean air environment under a high-temperature shock wave was investigated under three basic reactions (R2 for the O + NO system, R6 for the NO + NO system, and R7 for the NO + O system) in the atmospheric environment. With certain approaches, a DFTB3 model was used, which gave results close to the density functional theory. In the calculations, the related reactions up to 250 ps were examined at individual specific temperatures, and the temperature ranges that contributed to the formation of the NO molecule were determined.