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Model potential X α method for the electronic structure calculations
Author(s) -
Katsuki Shinichi,
Taketa Hiroshi
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180106
Subject(s) - electronic structure , ionization energy , atomic physics , potential method , coulomb , cube (algebra) , ionization , electron , valence (chemistry) , valence electron , chemistry , molecular physics , physics , computational chemistry , quantum mechanics , mathematics , ion , algorithm , combinatorics
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.