Precise description of single and double ionization of hydrogen molecule in intense laser pulses.

A new simulation box setup is introduced for the precise description of the wavepacket evolution of two electronic systems in intense laser pulses. In this box, the regions of the hydrogen molecule H2, and singly and doubly ionized species, H2+ and H2+2, are well discernible and their time-dependent populations are calculated at different laser field intensities. In addition, some new regions are introduced and characterized as quasi-double ionization and their time-dependencies on the laser field intensity are calculated and analyzed. The adopted simulation box setup is special in that it assures proper evaluation of the second ionization. In this study, the dynamics of the electrons and nuclei of the hydrogen molecule are separated based on the adiabatic approximation. The time-dependent Schrodinger and Newton equations are solved simultaneously for the electrons and the nuclei, respectively. Laser pulses of 390 nm wavelength at four different intensities (i.e., 1 × 1014, 5 × 1014, 1 × 1015, and 5 × 101...