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Model potential Xα method for the electronic structure calculations

✍ Scribed by Shinichi Katsuki; Hiroshi Taketa

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
246 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A new method is presented for the electronic structure calculations with use of Bonifacic and Huzinaga's model potential and Slater's X__α local‐statistical‐exchange potential. The density of the valence electrons and its cube root are least‐square fitted to l__s‐type Gaussians to evaluate the Coulomb potential and the __X__α potential analytically. Preliminary results of the applications of the method to molecules consisting of the second‐row atoms are given. Agreement with experimental ionization energies is satisfactory.

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