Comparison of the strong-field ionization ofN2andF2: A time-dependent density-functional-theory study

Abstract

We compare strong-field ionization probabilities of N{sub 2} and F{sub 2} molecules using time-dependent density functional theory calculations. Accurate nuclear potentials and ground vibrational wave functions are incorporated into our study. For both molecules, the effect of molecular vibration is small, while that of the molecular orientation is significant. When compared to the ionization probability of a molecule at the equilibrium geometry, we estimate the effect of the ground state vibration to be within 3% for N{sub 2} and within 6% for F{sub 2} in the intensity range from 1 to 5x10{sup 14} W/cm{sup 2}. The molecular-orientation-dependent ionization probabilities for both molecules at various intensities are presented. They are strongly dependent on the laser intensity, and the anisotropy diminishes when the laser intensity is high. For laser intensities of 1.6 and 2.2x10{sup 14} W/cm{sup 2} we find ionization probability ratios of 5.9 and 4.3, respectively, for the parallel versus perpendicular orientation of N{sub 2}. This is reasonably consistent with experimental measurements. For randomly oriented molecules, the ratio of the probabilities for N{sub 2} and F{sub 2} increases from about 1 at 10{sup 14} W/cm{sup 2} to 2 at 4x10{sup 14} W/cm{sup 2}, which agrees well with experimental results.