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Nonrelativistic and quasirelativistic model potential calculations on AgH and Ag 2
Author(s) -
Klobukowski M.
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040310
Subject(s) - valence electron , hartree–fock method , chemistry , valence (chemistry) , electron , relativistic quantum chemistry , atomic physics , hartree , physics , quantum mechanics
The major relativistic effects are included into the model potential (MP) method of Bonifacic and Huzinaga. The effects are incorporated on the level of Cowan and Griffin's relativistic Hartree–Fock (RHF) method. The model potential parameters are determined using the results of nonrelativistic Hartree–Fock (NHF) and RHF calculations. A new scheme of selection of the basis functions for use in atomic and molecular MP calculations is proposed. To obtain agreement with the Hartree–Fock calculations on AgH and Ag 2 , the 4 p shell has to be included explicitly in the MP calculations. The explicit treatment of the 4 p electrons and the resulting reduction of the core size are necessary in order to overcome difficulties with approximate representation of the large 4 p –4 d core‐valence interactions on the MP level.