Quantum Chemical Calculations of Dissociation Energies of a Series of Diatomic Manganese Compounds

A study was conducted to demonstrate quantum chemical calculations of dissociation energies of a series of diatomic manganese compounds. Corrections were calculated on the basis of a number of considerations. The results of quantum mechanical calculations of dissociation energies of MnH, MnF, MnCl, MnBr, MnO, MnS, and MnSe molecules with a priori estimation of the accuracy of the obtained values were presented. Comparison of the obtained values with the experiment was performed. The maximum discrepancy was found for the MnO molecule to be 30 kJ mol-1 with errors of each value of about 20 kJ mol -1.