Excited state potential energy surfaces from the inversion of absorption spectra: Removal of a global singularity

Abstract

This paper develops inversion algorithms to extract an excited electronic state potential energy surface based on absorption spectral data from assumed known lower reference electronic states. A global singularity problem is identified which may also play an important role in other inversion algorithms. The means to remove or circumvent the singularity are discussed. Simulations of the proposed inversion algorithms are tested in a one-dimensional model system.