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On the Theory of the d‐Electron Covalency in Ionic Crystals
Author(s) -
Šimánek E.,
Šroubek Z.
Publication year - 1964
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.19640040204
Subject(s) - antibonding molecular orbital , atomic orbital , delocalized electron , ionic bonding , hartree–fock method , hamiltonian (control theory) , electron , atomic physics , physics , quantum mechanics , computational chemistry , chemistry , mathematics , ion , mathematical optimization
The method of calculating the covalency parameter λ is examined, with reference to the unrestricted Hartree‐Fock method. The results of the calculations carried out for the (NiF 6 ) 4− complex indicate that the unrestricted Hartree‐Fock method leads to considerably smaller values of λ than the method of maximizing the antibonding orbital energy used by Sugano and Shulman [3]. An approximate treatment of the self‐consistency is proposed, introducing delocalization of the σ‐orbitals into the one‐electron Hamiltonian. The modifications introduced by this treatment are especially significant in the method used in [3].
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