Total Energy and 2p O^<--> Ion Wave Function of MnO Crystal

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概要

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• 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 -8.012e^2/α_H. The cohesive energy and the lattice constant of MnO crystal are calculated to be 796Kcal/mol, 2.275Å respectively, while the observed values are 923Kcal/mol, 2.217Å respectively.

• 社団法人日本物理学会の論文
• 1967-02-05

著者

• Nagai Sumiaki

  Research Laboratory Oki Electric Industry Co. Ltd.

関連論文

• Total Energy and 2p O^ Ion Wave Function of MnO Crystal
• Cohesive Energy of MnO Crystal

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