Theory and Application to CO/Ni System of the Model Potential X_α Method

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概要

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• The model potential Xx method is outlined and applied to CO-Ni chemisorp-tion system. Owing to Bonifacic and Huzinaga's model potential, Slater's Xctpotential, and the analytical fit of atomic electron densities and their cube rootsto Gaussian functions, it has become very easy to calculate the matrix elementsof the Hamiltonian without invoking any empirical parametrization in the clustercalculation. In spite of simple computational implementation, reliable results areobtained. The results are compared with experiments and the other calculations.

• 社団法人日本物理学会の論文
• 1981-03-15

著者

• Taketa Hiroshi

  College Of General Education Kyoshu University

• Taketa Hiroshi

  College Of General Education Kyushu University

• Katsuki Shinichi

  College Of General Education Kyoshu University

• Katsuki Shinichi

  College Of General Education Kyushu 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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