Total Energy and 2p O- Ion Wave Function of MnO Crystal
- 1 February 1967
- journal article
- research article
- Published by Physical Society of Japan in Journal of the Physics Society Japan
- Vol. 22 (2), 457-462
- https://doi.org/10.1143/jpsj.22.457
Abstract
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.Keywords
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