Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential

Abstract

Ionization rates of molecules have been modeled with time-dependent configuration interaction simulations using atom centered basis sets and a complex absorbing potential. The simulations agree with accurate grid-based calculations for the ionization of hydrogen atom as a function of field strength and for charge resonance enhanced ionization of H2(+) as the bond is elongated. Unlike grid-based methods, the present approach can be applied to simulate electron dynamics and ionization in multi-electron polyatomic molecules. Calculations on HCl(+) and HCO(+) demonstrate that these systems also show charge resonance enhanced ionization as the bonds are stretched.