Ab initio potential energy curves and transition dipole moments for the X 2Σ+, A 2Π and B′ 2Σ+ states of MgH
Ab initio potential energy curves and transition dipole moments have been calculated for the X2Î£+, A2Î and B′ 2Î£+ 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 X2Î£+, A2Î and B′ 2Î£+ states), to calculate the Einstein A coefficients for all rovibronic transitions of MgH appearing in solar and stellar spectra. âº MgH is an important molecule in astrophysics. âº Three electronic states of MgH have been calculated at MRCI level of theory. âº Accurate transition dipole moments were computed for these states. âº Our results can be utilized to calculate MgH line intensities in stellar spectra.