Ab-initio molecular treatment of the symmetric Mg2+–Mg charge transfer process

Abstract Potential energy curves of the MgMg 2+ molecular system in the lowest electronic states as well as radial and rotational couplings between these states are obtained from ab-initio calculations at the CASSCF/MRCI level of theory using large basis sets. These data are used to investigate, via the semi-classical molecular close coupling method, the single symmetric charge transfer processes of Mg 2+ –Mg collisions in the [1.0–650] keV laboratory energy range. Total and partial cross sections for the expected capture channels are calculated and compared with the available experimental and theoretical results.