open access

https://hdl.handle.net/2115/86284

Direct ab initio molecular dynamics study on the reactions of multi-valence ionized states of water dimer

英語

dissociation product

2021-07-14

IOP Publishing

Journal of physics B-atomic molecular and optical physics

54(14)

145103

We investigated the reaction of multi-valence (+2) ionization states of water dimer (H2O)(2) using direct ab initio molecular dynamics method. The following multi-valence ionization states were considered. In the direct two-electron ionization state, (H2O)(2) was ionized to form (H2O)(2) (2+) in one step; in the stepwise two-electron ionization state, (H2O)(2) was first converted to (H2O)(2) (+) and further ionized after structural relaxation. The (H2O)(2) (2+) from direct ionization dissociated into two H2O+ ions, while (H2O)(2) (2+) in stepwise ionization generated H3O+ and OH+ ions from H3O+-OH radical-ion pairs. Additionally, we performed dynamics calculations for the excited state of (H2O)(2) (2+) generated through direct ionization. The excited (H2O)(2) (2+) ions also dissociated to form H3O+ and OH+ ions. The reaction mechanism of multi-valence ionization states of (H2O)(2) is discussed on the basis of calculation results.

学術雑誌論文

Accepted Manuscript

Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

This is the Accepted Manuscript version of an article accepted for publication in Journal of physics B-atomic molecular and optical physics. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at 10.1088/1361-6455/ac170b.

0953-4075