Use of a recursive expansion of the Green operator with absorbing boundary conditions to study the effect of non-adiabatic coupling on photodissociation cross sections: application to the CO molecule

Abstract

The recently proposed iterative method (Grozdanov T P and McCarroll R 1996 J. Phys. B: At. Mol. Opt. Phys. 29 3373) for calculating the total photodissociation cross sections, based on a recursive expansion of the Green operator with absorbing boundary conditions, is applied to the case where the final electronic states are coupled leading to predissociation. The process considered is the transition of the CO molecule from the ground X 1+ state into Rydberg-valence predissociating B 1+-D´ 1+ states. Agreement with close coupling calculations is found.