Approaches for constraining uncertainty and degeneracy in geometry reconstruction of molecules from Coulomb Explosion Imaging data

Abstract

SynopsisStarting with simulated OCS molecular data we use two methods to propose a framework for reconstructing geometries, using Coulomb explosion imaging (CEI), for use in the production of molecular movies. The first method is a lookup table, which helps us investigate the existence and nature of multiple solutions to the geometry reconstruction problem and define regions of degeneracy in molecular structure. The second is a new method using nonlinear constrained optimization. We also use this method to investigate the uncertainty in geometry reconstructions as a function of measurement error.