论文标题
I $^{ +} $ + i $^{ - } $互助中和反应的理论研究
Theoretical study of the I$^{+}$ + I$^{-}$ mutual neutralization reaction
论文作者
论文摘要
我们已经计算了I $^{+} $和I $^{ - } $之间相互中和反应的横截面，用于从0.001 eV到50 eV。这些横截面是使用I $ _ {2} $系统的绝热势能曲线获得的，该系统使用直接相对论的多参考配置相互作用方法和半古典方法（即Landau Zener Surface Hopping）计算。我们向以下中性状态报告了横截面：$ \ text {i}（^{2} p_ {3/2}）+\ text {i} {i}（^{2} p_ {3/2}）$， $ \ text {i}（^{2} p_ {3/2}）+\ text {i}（^{2} p_ {1/2}）$，$ \ text {i}（^{2} p_ {2} p_ {1/2}） $ \ text {i}（5p^{4} 6S）+\ text {i}（^{2} p_ {3/2}）$。我们还讨论了以下两个激动的离子状态的横截面：$ \ text {i}^{ - }（^{1} s_ {0}）+\ text {i}^{+}^{+}（^{3} p_ {0}） $ \ text {i}^{ - }（^{1} s_ {0}）+\ text {i}^{+}（^{3} d_ {2}）$。这些计算的结果符合斯德哥尔摩双离子环desiree中进行的最新实验测量。这些结果可用于对碘血浆动力学进行建模，从而提高我们对后者的理解。
We have computed the cross sections of the mutual neutralization reaction between I$^{+}$ 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.
