Discrete Variational X_α Cluster Calculations.I. Application to Metal Clusters
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概要
- 論文の詳細を見る
Applications of the discrete variational (DV) Xct molecular orbital methodbased on the self-consistent Hartree-Fock-Staler model to metal clusters?arepresented. Numerical basis functions are utilized in the present calculations.Variations of orbital energies and populations with exchange scaling parameter<x are investigated. It is proved that the self-consistent-charge (SCC) approxima-tion to the SCF method ' accurate orbital energies. The numerical basisglVeSSCC-DV-Xa method is shown to be very efficient for studies of rather large metalclusters such as Ni.3.
- 社団法人日本物理学会の論文
- 1978-09-15
著者
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SATOKO Chikatoshi
Institute for Molecular Science
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Adachi Hirohiko
Department Of Nuclear Engineering Faculty Of Engineering Osaka University
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Tsukada Masaru
Institute For Molecular Sciencce
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Adachi Hirohiko
Department Of Chemistry Hyogo University Of Teacher Education
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TSUKUDA Masaru
Institute for Molecular Science
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