水分子在激光场中的密度泛函理论研究

Abstract

In the framework of the time-dependent density functional theory (TDDFT) coupled non-adiabatically to molecular dynamics, the ionization and dynamic behaviors of the water molecule in laser fields with the different pulse lengths are investigaed. It is found that when the laser intensity is in the mediate region, the laser field with the longer pulse length can result in the stronger ionizion of the water molecule. With the same pulse length, the higher the laser frequency the stronger the ionization takes place. Furthermore, it is found that when the laser frequency is in the resonant region, the long pulse length can result in the dissociation of the water molecule and the distribution of residual electrons is more concentrated. When the laser frequency is out of the resonant region, although the long pulse length enhances the ionization of the water molecule, it effects less on the dynamics of ions.