ABSTRACT
The development of Density Functional Theory (DFT) has created a new era in approaches to theoretical chemistry. High accuracy combined with computational economy are most important aspects in the success of the DFT. The reactions of halogens with ozone in the atmosphere have been discovered as a potential source of ozone depletion. As experimental studies are difficult to perform, theoretical approaches became feasible solutions to study the reactions. In particular the reactions of halogen cations with ozone have very limited experimental data. Four DFT functionals have been chosen to study FO species. Halogen oxide radicals XO and halogen dioxides (OXO and XOO) play an important role in atmospheric chemistry. The structure and reactivity of fluorine oxide has been the subject of many experimental and theoretical studies. Although numerous theoretical studies on diatomic and triatomic species exist, accurate theoretical information on larger oxides remains sparse and information on ionic species is fragmentary. The diatomic and triatomic halogen oxides are dissociation products of the tetra atomic halogen oxides that will be studied in the next chapters. The halogen oxides and halogen dioxides species are studied using those functionals that are also used for halogen trioxides species.
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