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Theoretical study of degree of covalency in some CoF 6 ( n ‐) complexes ( n = 4, 3, and 2)
Author(s) -
Miyoshi Eisaku,
Obara Shigeru,
Takada Toshikazu,
Kashiwagi Hiroshi,
Ohno Kimio
Publication year - 1983
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.560230506
Subject(s) - valency , linear combination of atomic orbitals , delocalized electron , chemistry , computational chemistry , degree (music) , charge (physics) , crystallography , density functional theory , physics , quantum mechanics , organic chemistry , basis set , philosophy , acoustics , linguistics
On the basis of a high‐quality LCAO MO SCF calculation, covalency versus ionicity of a Co–F bond in the CoF 6 ( n ‐) complexes, where n = 4, 3, and 2, is discussed. The overlap and gross atomic populations, delocalization of certain MOS, and the charge densities in the bond region as well as around F's all indicate that the covalency increases as n decreases or the valency of Co increases in these complexes.