Ab-initio simulation of the ionization and fragmentation of acetylene by strong femtosecond laser pulses

Abstract

The electron and nuclear dynamics of acetylene when interacting with strong short laser pulses has been simulated in the framework of real-space Time Dependent Density Functional Theory (TDDFT) and molecular dynamics. The stretching and dissociation of individual bonds are reported, and are shown to depend on the laser field intensity and orientation relative to the laser polarization. The ionization dynamics, including ionization from individual Kohn-Sham orbitals, is also reported. The orbital ionization dynamics are shown to vary with an increase in the intensity of the laser field.