Potential energy curves and dipole moments of five bound states are computed by high-level multi-reference configuration interaction method with all-electron aug-cc-pwCV5Z+DK for Mg atom and aug-cc-pV5Z-PP for I atom. To obtain high precise spectroscopic properties, Davidson modification, core valence correlation and relativistic correction are introduced. Based on PECs of 5 bound states, accurate spectroscopic constants, vibration levels and molecular constants of bound states are obtained by solving radial Schrödinger equation. Compared with recent theoretical calculation our results are closer to experimental datum. It shows that high precision calculation method and correlation correction are necessary for analysis of spectral properties. It provides support for further research on spectroscopic and transition characters of higher excited states of MgI molecule.

With density functional B3P86 method and cc-PV5Z base,bond lengths,dipole moments,vibration frequencies and other physical parameters of BH molecule in external electric fields are obtained.With analysis of physical parameter,scope of dissociation field is determined,appropriate parameters to scan single point energies are set,and potential energy curves are obtained.It shows physical parameters and potential energies in external electric fields,especially in reverse electric fields.Potential energy function without electric field is fitted by Morse potential.Fitting parameters are in good agreement with experiment.Potential energy under external electric fields is fitted using a potential model,which is constructed with dipole approximation.Critical electric parameters are calculated.They are consistent with other numerical results,so the model is reliable and accurate.It provides theoretical reference for molecular spectroscopy,dynamics and cooling with Stark effect.