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

抄録

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 2p wave function of O⁻⁻ ion as the variational function. The 2p wave function obtained is compared with other published wave functions. The calculated values of the total energy is −8.012e²⁄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.