Ionization dynamics of orbitals and high-harmonic generation of N2 and CO molecules at the various XC potentials by TD-DFT

Abstract

Ionization dynamics of orbitals and high-harmonic generation of N2 and CO molecules at the various XC potentials by TD-DFT A.M. Koushki1,2 , M. Mohsen-Nia *1 , R. Sadighi-Bonabi3 , E. Irani3 1) Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, P.O. Box 87317-51167, Kashan, Iran 2) Laser and Optics Research School, Nuclear Science and Technology Research, Tehran, Iran 3) Department of physics, Sharif University of Technology. Tehran, Iran Abstract High order harmonic generation is investigated for N 2 and CO molecules under ten-cycle sin- squared laser pulse at 800 nm wavelength and I 㐄 2 㐀 10⡩⡲Wcm⡹⡰ intensity. In order to study effects of the asymptotic behavior of the exchange-correlation (XC) potentials, the time- dependent Kohn-Sham equations are numerically solved in the non-linear non-perturbative regime with four different XC potentials. Time-dependent electron localization function is used to get imaging on the temporal dependence of the electron density. Time-profile analysis was also utilized for studying long and short electron trajectories. It is found that the ionization energy values both molecules calculated by using LB94 and LBα potentials have good agreement with the experimental values.