Discrete Variational Xα Cluster Calculations. III. Application to Transition Metal Complexes

• Adachi Hirohiko

  Department of Nuclear Engineering, Faculty of Engineering, Osaka University

• Shiokawa Syoji

  Department of Nuclear Engineering, Faculty of Engineering, Osaka University

• Tsukada Masaru

  Institute for Molecular Science

• Satoko Chikatoshi

  Institute for Molecular Science

• Sugano Satoru

  The Institute for Solid State Physics, The University of Tokyo

抄録

The discrete variational cluster calculations for perovskite type compounds KMeF₃(Me=Cr, Mn, Fe, Co, Ni and Cu) and manganese dihalides MnX₂(X=F, Cl and Br) have been made using the spin-polarized Xα scheme.<BR>The calculated values of 10Dq and the transferred hyperfine constants are in good agreement with experiment. The d level splitting by the spin polarization is in accordance with the estimation from experimental Racah parameters. The level structure of the cluster is greatly improved by taking into account the potential from ions outside of the cluster, and shows good agreement with valence state XPS spectrum. The calculated excitation energies from ligand p to empty d and to conduction band can explain very well the u.v. spectra for MnX₂. The halogen 3d and 4d are found to be important in level structures both for valence and lower excited regions of MnCl₂ and MnBr₂.

収録刊行物

• Ｊｏｕｒｎａｌ　ｏｆ　ｔｈｅ　Ｐｈｙｓｉｃａｌ　Ｓｏｃｉｅｔｙ　ｏｆ　Ｊａｐａｎ

  Ｊｏｕｒｎａｌ　ｏｆ　ｔｈｅ　Ｐｈｙｓｉｃａｌ　Ｓｏｃｉｅｔｙ　ｏｆ　Ｊａｐａｎ 47 (5), 1528-1537, 1979

  一般社団法人 日本物理学会

キーワード

• General Physics and Astronomy

詳細情報

• CRID: 1390282679159487616
• NII論文ID: 210000088138
• NII論文ID: 130003896140
• DOI: 10.1143/jpsj.47.1528
• BIBCODE: 1979JPSJ...47.1528A
• COI: 1:CAS:528:DyaL3cXmsFWjsg%3D%3D
• ISSN: 13474073
• ISSN: 00319015
• Web Site: https://journals.jps.jp/doi/pdf/10.1143/JPSJ.47.1528
• 本文言語コード: en
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