Total Energy and 2p O⁻ Ion Wave Function of MnO Crystal

The total energy of MnO crystal is calculated on the basis of the Heitler-London approximation by means of the variational method taking the analytical 2 p wave function of O - ion as the variational function. The 2 p wave function obtained is compared with other published wave functions. The calculated values of the total energy is -8.012 e 2 / a H . The cohesive energy and the lattice constant of MnO crystal are calculated to be 796 Kcal/mol, 2.275Å respectively, while the observed values are 923 Kcal/mol, 2.217Å respectively.