Induced chemistry by scattering of electrons from magnesium oxide

Abstract

A detailed theoretical study is carried out for electron interactions with magnesium oxide (MgO) with incident energies ranging from 0.01 to 5000 eV. This wide range of energy has allowed us to investigate a variety of processes and report data on resonances through eigenphase study, vertical electronic excitation energies, differential, momentum transfer, and total cross sections (TCS), as well as scattering rate coefficients. MgO has a large number of low-lying π excited states and the present study finds overall a good agreement with earlier reported data. In order to compute total cross sections, we have employed the ab initio R-matrix method (0.01 to ∼20 eV) and the spherical complex optical potential method (∼20 to 5000 eV). The R-matrix calculations are performed using a close-coupling method with the aid of 34 target states, 1436 configuration state functions, and 213 channels employing a static exchange plus polarization model. The present study reports evidence for electron scattering resonances through analysis of eigenphase diagrams at low energies below the ionization threshold. In the absence of any theoretical or experimental data for resonances, we have done double differentiation of TCS to confirm the resonances reported here. The present study is a maiden effort to report excitation cross sections, differential cross sections, momentum transfer cross sections, and scattering rate coefficients at low energies below the ionization threshold of the target. Additionally, in the absence of any experimental data and sparse theoretical data for a total elastic cross section, the present comprehensive study will provide a reference data set over such an extensive impact energy range.