OBTAINING THE EXCITED-STATE POTENTIAL BY INVERSION OF PHOTODISSOCIATION ABSORPTION-SPECTRA

An inversion scheme to obtain excited-state potential energy surfaces from experimental absorption spectra is presented. The scheme is based on simulating the quantum dynamical processes with high accuracy. A modification of the simulation enables analysis of regions in the potential which the absorption spectrum is sensitive to. These sensitivity regions are then used to construct a Hilbert space which becomes the functional base for the inversion procedure. In this Hilbert space an iterative scheme converges an initial model to a new potential which will reproduce the spectra. The scheme is illustrated for the ICN molecule.