Elastic and vibrationally-resolved excitation cross sections for electron impact with MgF radical using R-matrix

Abstract

We report the calculations of elastic and vibrationally- resolved electronic excitation cross sections by an electron impact on MgF radical by using the R-matrix approach in the 0.1–10 eV energy range. A systematic study considering various basis sets, polarisation and the Born closure technique is performed. For bench mark study, we have used the basis sets like 6-31G*, 6-311G*, DZP and cc-pVTZ to understand the bound state properties of MgF. The final target and hence the scattering calculations are reported using the cc-pVTZ basis set as it yielded the best ground state energy, dipole moment and the energy thresholds of the excited states. Various scattering models like Static Exchange (SE), Static-Exchange-Polarisation (SEP) and Close-Coupling (CC) models are invoked to investigate the role of correlation and polarisation effects on the cross sections. The trial wave function of the entire scattering system (MgF + electron) consists of the ground and many excited states. These target states are constructed by including correlation effects via configuration interaction (CI) approach. Other types of cross sections like differential, momentum transfer, ionisation and elastic rate constants are also reported.