Theoretical study of the I${}^{+}$ + I${}^{-}$ mutual neutralization reaction

Abstract

We have computed the cross sections of the mutual neutralization reaction between I${}^{+}$ and I${}^{-}$ for a collision energy varying from 0.001 eV to 50 eV. These cross sections were obtained using the adiabatic potential energy curves of the I${}_2$ system computed with a direct relativistic Multi-Reference Configuration Interaction method and a semi-classical approach (i.e. Landau Zener Surface Hopping). We report the cross sections towards the following neutral states: $\text{I}{(}^2{P}_{3/2})+\text{I}{(}^2{P}_{3/2})$, $\text{I}{(}^2{P}_{3/2})+\text{I}{(}^2{P}_{1/2})$, $\text{I}{(}^2{P}_{1/2})+\text{I}{(}^2{P}_{1/2})$ and $\text{I}(5p^{4}6s)+\text{I}{(}^2{P}_{3/2})$. We also discuss the cross sections towards the two following excited ionic states : ${\text{I}}^{-}{(}^1{S}_0)+{\text{I}}^{+}{(}^3{P}_0)$ and ${\text{I}}^{-}{(}^1{S}_0)+{\text{I}}^{+}{(}^3{D}_2)$. The results of these calculations are in accordance with recent experimental measurements conducted in the double ion ring DESIREE in Stockholm. These results can be used to model iodine plasma kinetics and thus to improve our understanding of the latter.

References in corpus (4)

• Nonadiabatic Landau-Zener-Stückelberg-Majorana transitions, dynamics, and interference
• Landau-Zener type surface hopping algorithms
• Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations
• Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations