The Extraction of Intermolecular Potentials from Molecular Scattering Data: Direct Inversion Methods

Abstract

It is shown that intermolecular potentials can be extracted very accurately and efficiently from molecular beam scattering data by direct inversion methods, without any trial-and-error fitting. Inversion methods are described that yield the dependence of the intermolecular potentials on the internal coordinates from measured state-selected elastic and inelastic differential cross sections. The following problems are discussed: (1) Determination of anisotropic potentials from the rotationally inelastic and elastic cross sections; (2) Obtaining nonadiabatic interactions for atom-atom systems in which a crossing of electronic curves occurs; (3) Extraction of atom-(solid) surface interactions from measured diffraction peak intensities. Physical approximations are used in all cases to simplify the scattering dynamics and provide non-complicated inversion schemes. It is concluded that the combination of molecular beam experiments with direct inversion methods is a powerful tool for obtaining intermolecular forces.KeywordsDifferential Cross SectionInversion MethodInversion ProcedureInversion ProblemExperimental Cross SectionThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.