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

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.

Automated summary

The reaction of multi-valence ionization states of water dimer (H2O)(2) was investigated using direct ab initio molecular dynamics method. Different ionization pathways lead to different product formation.