期刊
CHEMICAL PHYSICS LETTERS
卷 742, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2020.137165
关键词
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资金
- MEXT (Ministry of Education, Culture, Sports, Science and Technology) [15H05696]
- Building of Consortia for the Development of Human Resources in Science and Technology, MEXT
- Grants-in-Aid for Scientific Research [15H05696] Funding Source: KAKEN
In order to investigate dissociation dynamics of water molecules in a near-IR femtosecond intense laser pulse, we performed ab initio molecular dynamics calculations combined with the time-dependent adiabatic state approach. We showed that H+ is produced from H2O2+ not only by the two-body dissociation but also by the three-body dissociation and that the kinetic energy distributions of H+ for the two-body dissociation are in good agreement with the corresponding experimental data. We also performed time-dependent configuration interaction calculations to estimate the ionization probability of H2O2+ and confirmed that H2O2+ is ionized to H2O3+ by the charge-resonance enhanced ionization mechanism.
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