Model Potential Method in Hartree-Fock-Slater Formalism

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概要

• 論文の詳細を見る

• A new formulation of the model potential method is developed within theHatree-Fock-Staler (HFS) scheme. For the purpose of handy applications, thenumerically-gejnerated effective potentials are fitted to Bonifacic-Huzinaga typemodel potentials. Taking advantage of the intrinsically local property of thepotentials in HFS formalism, the parameters involved in the model potentialsare optimized using the least-square criterion for analytical functional fits withoutrequiring any reference such as orbital energies or experimental term values etc.The frozen-core approximation which is the basic underlying notion of the theoryis examined. It is shown that the model potential calculation of the electronpopulation and orbital energies for carbon monoxide almost closely reproducesthe all-electron calculation.

• 社団法人日本物理学会の論文
• 1982-11-15

著者

• Katsuki Shinichi

  College Of General Education Kyoshu University

• Katsuki Shinichi

  College Of General Education Kyushu University

• INOKUCHI Misako

  Department of Home Life Science,Fukuoka Women's University

• Inokuchi Misako

  Department Of Home Life Science Fukuoka Women's University

関連論文

• Theory and Application to CO/Ni System of the Model Potential X_α Method
• Model Potential Method in Hartree-Fock-Slater Formalism
• The Effect of the 3d Transition Metal Substrates on Dissociative Property of the Adsorbed Carbon Monoxide Studied by the Model Potential X_α Method

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