Deconvolution of Overlapping Features in Electron Energy-loss Spectra: Determination of Absolute Differential Cross Sections for Electron-impact Excitation of Electronic States of Molecules

Abstract

A set of three computer programs is reported which allow for the deconvolution of overlapping molecular electronic state structure in electron energy-loss spectra, even in highly perturbed systems. This procedure enables extraction of absolute differential cross sections for electron-impact excitation of electronic states of diatomic molecules from electron energy-loss spectra. The first code in the sequence uses the Rydberg–Klein–Rees procedure to generate potential energy curves from spectroscopic constants, and the second calculates Franck–Condon factors by numerical solution of the Schrödinger equation, given the potential energy curves. The third, given these Franck–Condon factors, the previously calculated relevant energies for the vibrational levels of the respective electronic states (relative to the v″ = 0 level of the ground electronic state) and the experimental energy-loss spectra, extracts the differential cross sections for each state. Each program can be run independently, or the three can run in sequence to determine these cross sections from the spectroscopic constants and the experimental energy-loss spectra. The application of these programs to the specific case of electron scattering from nitric oxide (NO) is demonstrated.