Ab initio potential energy curves and transition dipole moments for the X2Σ+, A2Π and B′2Σ+ states of MgH

Abstract

Ab initio potential energy curves and transition dipole moments have been calculated for the X2Σ+, A2Π and B′2Σ+ states of MgH using the multi-reference configuration interaction method with large active space and basis sets. Accurate transition dipole moments are reported at Mg–H distances from 2.2 a0 to 20 a0, and they can be combined with the available experimental data on MgH (analytic and Rydberg-Klein-Rees potential energy curves for the X2Σ+, A2Π and B′2Σ+ states), to calculate the Einstein A coefficients for all rovibronic transitions of MgH appearing in solar and stellar spectra.