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

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概要

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• The discrete variational cluster calculations for perovskite type compoundsKMeF3(Me=Cr, Mn, Fe, Co, Ni and Cu) and manganese dihalides MI1X2(XF, Cl and Br) have been made using the spin-polarized Xt:x scheme.The calculated values of 1ODq and the transferred hyperfine constants are ingood agreement with experiment. The d level splitting by the spin polarizationis in accordance with the estimation from experimental Racah parameters. Thelevel structure of the cluster is greatly improved by taking into account thepotential from ions outside of the cluster, and shows good agreement with valencestate XPS spectrum. The calculated excitation energies from ligand p to empty dand to conduction band can explain very well the u.v. spectra for MnX.. Thehalogen 3d and 4d are found to be important in level structures both for valenceand lower excited regions of MnCl. and MnBr..

• 社団法人日本物理学会の論文
• 1979-11-15

著者

• ADACHI Hirohiko

  Department of materials science and engineering, Kyoto University

• SUGANO Satoru

  The Institute for Solid State Physics, Tokyo University

• Adachi Hirohiko

  Faculty Of Engineering Osaka University

• Adachi Hirohiko

  Department Of Material Science And Engineering Kyoto University

• Sugano Satoru

  The Institute For Solid State Physics The University Of Tokyo

• Tsukada Masaru

  Institute For Molecular Science

• SHIOKAWA Syoji

  Department of Nuclear Engineering,Faculty of Engineering,Osaka University

• SATOKO Chikatoshi

  Institute for Molecular Science

• Shiokawa Syoji

  Department Of Nuclear Engineering Faculty Of Engineering Osaka University

• Tsukada Masaru

  Institute For Molecular Sciencce

• Adachi Hirohiko

  Department Of Chemistry Hyogo University Of Teacher Education

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