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

摘要

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.