Electronic Structure of Alkaline-Earth Fluorides Studied by Model Clusters : I. Graund State

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概要

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• NVe present the results of rnolectrlar-orbital calctrlations ['or alkaline-earth fluorides, i.e., CaF3,SIF2 and BaF3. The discrete variational (DV) Xa uauethod is applied to two types of modelclusters, i,e., one centered at the cation site and the other at the anion site. Electrostaticpotential dtre to the Tons outside the cluster has been calculated witla direct sumrnation of theCotrlornb potential of point charges by tlae Coker's rnetlaod. The electronic structttres obtainedby the present models agree well with those obtained by photoelectron spectroscopy. The outer-2-funost Ba 5p core band is fotrnd to laave a width of less than 2 eV which is much smaller thanthe proposed value in interpreting the excitation spectruun of Atrger free lunuinescerace and thetotal photoelectric yield spectrum. The ionic radii of alkaline-earth and fluorine ions in C2LF2,SrF3 and BaFz are determined by investigating the charge distribution. The ionic radii thtrsobtained are in good agreement with the crystal values of Slaannon and Prewitt.

• 社団法人日本物理学会の論文
• 1997-04-15

著者

• IKEDA Takashi

  Department of Electronic and Control Systems Engineering, Shimane University

• Kobayashi Hisao

  Department Of Physics Graduate School Of Science Tohoku University

• KOBAYASHI Hideyuki

  Department of Structural Pathology, Institute of Nephrology

• 池田 高志

  東京工業大学大学院理工学研究科

• Ikeda T

  Nagoya Univ. Nagoya

• Kobayashi Hideyuki

  Department Of Cardiology Tokyo Medical University

• Kobayashi H

  Tohoku Univ. Sendai‐shi Jpn

• Kobayashi H

  Inst. Molecular Sci. Aichi

• Kobayashi Hisao

  Department Of Physics Tohoku University

• Nakamatsu Hirohide

  Institute For Chemical Research Kyoto University

• Nakamatsu Hirohide

  Insitute For Chemical Research Kyoto University

• Ikeda T

  Department Of Physics Chuo University

• OHMURA Yoshihiro

  Department of Physics Tokyo Institute of Technorogy

• MUKOYAMA Takeshi

  Institute for Chemical Research Kyoto University

• Kurai Hiroyuki

  Department Of Organic And Polymeric Materials Tokyo Institute Of Technology

• Ohmura Y

  Tokyo Inst. Technol.

• Mukoyama T

  Kansai Gaidai Univ. Osaka

• Ohmura Yoshihiro

  Department Of Physics Faculty Of Science Tokyo Institute Of Technology

• Kobayashi Hideyuki

  Department Of Aeronautical Engineering Kyoto University

• Ohmura Yamichi

  Department of Physics,Tokyo institute of Technology

• Kobayashi Hisao

  Department of Physics, Tohoku University

• Ikeda Takashi

  Department of Biological Sciences, Graduate School of Science, University of Tokyo

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