TDDFT studies on CO in a linear polarized femtosecond laser field

Abstract

We present a theoretical study on the ionization and excitation dynamics of CO in various linear-polarized laser fields with in the frame work of the time-dependent density functional theory (TDDFT), applied to valence electrons, coupled non-adiabatically with molecular dynamics of the ions. It is found that the stronger the laser intensity, the more the energies are absorbed by CO and the earlier the ionization takes place with more electrons emitted. Moreover, the bond length of CO is stretched associated with more violent contraction vibration. The dipole moment along the laser polarization is enlarged when the laser intensity is enhanced. This study on the influence of the polarization of laser pulse on the excitation of CO indicates that the ionization of CO is maximized and the contraction vibration becomes most violent when the laser is polarized along the molecular axis. Ionization is restrained when the polarization angle is increased and the dipole vibration shows a strong dependence on the laser polarization. Furthermore, it is found that the electron density surrounding the carbon atom is distributed along the molecular axis particularly when the dispersion of the electrons around the oxygen atom is greatly influenced by the laser polarization.