Cohesive Energy of MnO Crystal

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概要

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• In order to make clear the electronic state of Mn^<++> jon in MnO crystal, the cohesive energy of this crystal was calculated quantum-mechanically, using a variation method. In this case, the analytical wave function with one parameter for the 3d electron af Mn^<++> ion was taken as the variational function. This work was developed on the basis of the Heitler-London approximation. The computed cohesive energy was 812Kcal/mol, the result of which is compared with the experimental value of 923 Kcal/mol. As a result of calculation we find that this simple picture is also effective in case of transition metal oxide and the charge distribution of Mn^<++> ion is rather compact within the crystal.

• 社団法人日本物理学会の論文
• 1965-08-05

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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