Accurate calculation of the potential energy curve and spectroscopic parameters of X2Σ+ state of 12Mg1H

High level calculations on the ground state of (MgH)-Mg-12-H-1 molecule have been performed using multi-reference configuration interaction (MRCI) method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve (PEC) of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function (APEF) is also deduced from the calculated PEC using the Murrell-Sorbie (M-S) potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.