Ionization and dissociation dynamics of H2O in ultrashort intense near-IR laser fields by the time-dependent adiabatic state method and the time-dependent configuration interaction method

Sho Koh, Kaoru Yamazaki, Manabu Kanno, Hirohiko Kono, Kaoru Yamanouchi

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1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Article number137165
JournalChemical Physics Letters
Volume742
DOIs
Publication statusPublished - 2020 Mar

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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