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• W3184465178 abstract "Abstract We investigated the reaction of multi-valence (+2) ionization states of water dimer (H 2 O) 2 using direct ab initio molecular dynamics method. The following multi-valence ionization states were considered. In the direct two-electron ionization state, (H 2 O) 2 was ionized to form (H 2 O) 2 2+ in one step; in the stepwise two-electron ionization state, (H 2 O) 2 was first converted to (H 2 O) 2 + and further ionized after structural relaxation. The (H 2 O) 2 2+ from direct ionization dissociated into two H 2 O + ions, while (H 2 O) 2 2+ in stepwise ionization generated H 3 O + and OH + ions from H 3 O + –OH radical-ion pairs. Additionally, we performed dynamics calculations for the excited state of (H 2 O) 2 2+ generated through direct ionization. The excited (H 2 O) 2 2+ ions also dissociated to form H 3 O + and OH + ions. The reaction mechanism of multi-valence ionization states of (H 2 O) 2 is discussed on the basis of calculation results." @default.
• W3184465178 created "2021-08-02" @default.
• W3184465178 creator A5004422424 @default.
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• W3184465178 date "2021-07-14" @default.
• W3184465178 modified "2023-09-27" @default.
• W3184465178 title "Direct ab initio molecular dynamics study on the reactions of multi-valence ionized states of water dimer" @default.
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• W3184465178 doi "https://doi.org/10.1088/1361-6455/ac170b" @default.
• W3184465178 hasPublicationYear "2021" @default.
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