Precise Calculation 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 H$_{2}$, and singly and doubly ionized species, H$_{2}^+$ and H$_{2}^{+2}$, are well recognized 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 Schr\"{o}dinger 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. $1\times10^{14}$, $5\times10^{14}$, $1\times10^{15}$, and $5\times10^{15}$ W cm$^{-2}$) are used in these simulations. Details of the central H$_{2}$ region is also presented and discussed. This region is divided into four sub-regions related to the ionic state H$^+$H$^-$ and covalent (natural) state HH. The effect of the motion of nuclei on the enhanced ionization is discussed. Finally, some different time-dependent properties are calculated and their dependencies on the intensity of the laser pulse are studied, and their correlations with the populations of different regions are analyzed.Comment: 30 pages, 17 figure

Nuclear classical dynamics of H2_2 in intense laser field

In the first part of this paper, the different distinguishable pathways and regions of the single and sequential double ionization are determined and discussed. It is shown that there are two distinguishable pathways for the single ionization and four distinct pathways for the sequential double ionization. It is also shown that there are two and three different regions of space which are related to the single and double ionization respectively. In the second part of the paper, the time dependent Schr\"{o}dinger and Newton equations are solved simultaneously for the electrons and the nuclei of H$_2$ respectively. The electrons and nuclei dynamics are separated on the base of the adiabatic approximation. The soft-core potential is used to model the electrostatic interaction between the electrons and the nuclei. A variety of wavelengths (390 nm, 532 nm and 780 nm) and intensities ($5\times10^{14}$ $Wcm^{-2}$ and $5\times10^{15}$ $Wcm^{-2}$) of the ultrashort intense laser pulses with a sinus second order envelope function are used. The behaviour of the time dependent classical nuclear dynamics in the absence and present of the laser field are investigated and compared. In the absence of the laser field, there are three distinct sections for the nuclear dynamics on the electronic ground state energy curve. The bond hardening phenomenon does not appear in this classical nuclear dynamics simulation.Comment: 16 pages, 7 figure