Theoretical study of low energy electron collisions with the BeO molecule

Abstract

An R-matrix calculation is reported for low energy electron collision with the BeO molecule at its equilibrium bond length Re = 2.515 $a_0$ for incident energies below 15 eV. Using a suitably constructed model to represent the BeO target, detailed scattering calculations are performed to obtain cross sections for many collision processes, namely total cross sections for elastic scattering and electronic excitations to some of its low lying states and cross section for electron impact dissociation. Additionally, we have also calculated differential cross sections for electronic excitations from the X 1Σ+ ground state to the first two excited states of the target BeO molecule. BeO is likely to be present as an impurity component in the plasma of fusion devices operating with beryllium as first wall material. We therefore expect the present study to be of substantial importance to the fusion community.

R-Matrix Calculation of Electron Collision with the BeO+ Molecular Ion

“…The diatomic codes and the use of STOs have become rather old-fashioned and more modern versions of the codes which can use large Gaussian basis sets (UKRMol) [13] or B-spline basis sets (UKRmol+) [14] are available. However, from past experiences (see, for example [9,15,16]), we know that even small STO bases, if chosen properly, are able to give reasonably accurate calculation while consuming very little computational resources and CPU time.…”

“…In a previous work [9], we had studied electron collision with the neutral BeO molecule and reported cross-sections in considerable detail. In this work, we report a study on the electron collision with its positive ion BeO + .…”

Calculated cross sections for electron collisions with the BeN molecule

“…However, the cross sections for the present case are much smaller in magnitude in comparison to similar cross sections for the highly polar BeO molecule (dipole moment 2.2584 a.u.) we studied recently [11].…”

“…The next higher dissociation channel, namely the Be( 1 S)+N( 2 D) dissociation channel, is approached asymptotically by the 2 Σ − , b 2 Π and d 2 ∆ states and has a dissociation energy about D e = 3.50 eV [1]. As in several of our earlier works [11,24,25], we compute the dissociation cross section via electronic excitations assuming 4. Cross section for electron impact excitation of the BeN molecule from its X 4 Σ − ground state to the states indicated in each panel.…”

“…In a recent work, we reported a reasonably detailed calculation of electron collisions with the BeO molecule [11], with the goal of electron impact studies on beryllium containing molecular species that would be relevant for fusion. In this work, we present electron collision cross sections for elastic scattering, state-to-state excitations for a few of the low-lying BeN excited states and electron impact dissociation cross sections.…”