Theoretical study of the I<sup>+</sup> + ...
Document type :
Compte-rendu et recension critique d'ouvrage
Title :
Theoretical study of the I<sup>+</sup> + I<sup>-</sup> mutual neutralization reaction
Author(s) :
Badin, Sylvain [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Laboratoire de Chimie Physique - Matière et Rayonnement [LCPMR]
Yuan, Xiang [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Department of Theoretical Chemistry and Amsterdam Centre for Multiscale Modeling (ACMM) VU University Amsterdam [ACMM]
Bourgeois, Pierre-Louis [Auteur]
Laboratoire de Chimie Physique - Matière et Rayonnement [LCPMR]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Sisourat, Nicolas [Auteur]
Laboratoire de Chimie Physique - Matière et Rayonnement [LCPMR]
Physico-Chimie Moléculaire Théorique [PCMT]
Laboratoire de Chimie Physique - Matière et Rayonnement [LCPMR]
Yuan, Xiang [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Department of Theoretical Chemistry and Amsterdam Centre for Multiscale Modeling (ACMM) VU University Amsterdam [ACMM]
Bourgeois, Pierre-Louis [Auteur]
Laboratoire de Chimie Physique - Matière et Rayonnement [LCPMR]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Sisourat, Nicolas [Auteur]
Laboratoire de Chimie Physique - Matière et Rayonnement [LCPMR]
Journal title :
PHYSICAL REVIEW A
Pages :
022808
Publisher :
American Physical Society
Publication date :
2023-02-13
ISSN :
2469-9926
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
English abstract : [en]
We have computed the cross sections of the mutual neutralization reaction between I<sup>+</sup> and I<sup>-</sup> for a collision energy varying from 0.001 eV to 50 eV. These cross sections were obtained using the adiabatic ...
Show more >We have computed the cross sections of the mutual neutralization reaction between I<sup>+</sup> and I<sup>-</sup> 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<sub>2</sub> 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 sates : I(<sup>2</sup>P<sub>3/2</sub>)+I(<sup>2</sup>P<sub>3/2</sub>), I(<sup>2</sup>P<sub>3/2</sub>) + I(<sup>2</sup>P<sub>1/2</sub>), I(<sup>2</sup>P<sub>1/2</sub>) + I(<sup>2</sup>P<sub>1/2</sub>) and I(5p<sup>4</sup>6s) + I(<sup>2</sup>P<sub>3/2</sub>). We also discuss the cross sections towards the two following excited ionic states : I<sup>-</sup> (<sup>1</sup>S<sub>0</sub>) + I<sup>+</sup> (<sup>3</sup>P<sub>0</sub>) and I<sup>-</sup> (<sup>1</sup>S<sub>0</sub>) + I<sup>+</sup> (<sup>3</sup>D<sub>2</sub>). 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.Show less >
Show more >We have computed the cross sections of the mutual neutralization reaction between I<sup>+</sup> and I<sup>-</sup> 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<sub>2</sub> 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 sates : I(<sup>2</sup>P<sub>3/2</sub>)+I(<sup>2</sup>P<sub>3/2</sub>), I(<sup>2</sup>P<sub>3/2</sub>) + I(<sup>2</sup>P<sub>1/2</sub>), I(<sup>2</sup>P<sub>1/2</sub>) + I(<sup>2</sup>P<sub>1/2</sub>) and I(5p<sup>4</sup>6s) + I(<sup>2</sup>P<sub>3/2</sub>). We also discuss the cross sections towards the two following excited ionic states : I<sup>-</sup> (<sup>1</sup>S<sub>0</sub>) + I<sup>+</sup> (<sup>3</sup>P<sub>0</sub>) and I<sup>-</sup> (<sup>1</sup>S<sub>0</sub>) + I<sup>+</sup> (<sup>3</sup>D<sub>2</sub>). 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.Show less >
Language :
Anglais
Popular science :
Non
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