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Relativistic effects on the electronic structure and bonding of [Ir(CN) 5 ] 3−
Author(s) -
Nogueira S. R.,
Guenzburger Diana
Publication year - 1996
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/(sici)1097-461x(1996)57:3<471::aid-qua21>3.0.co;2-5
Subject(s) - relativistic quantum chemistry , electronic structure , covalent bond , chemical bond , density functional theory , chemistry , atomic physics , component (thermodynamics) , physics , computational chemistry , quantum mechanics
Abstract Four‐component relativistic and nonrelativistic molecular orbital calculations were performed for the covalent paramagnetic complex [Ir(CN) 5 ] 3− , employing the self‐consistent discrete variational method, in the framework of density functional theory. Relativistic effects on the electronic structure and chemical bonding are discussed by comparison of relativistic and nonrelativistic one‐electron energy levels, populations, and bond orders. The influence of relativistic effects on calculated absorption energies of the electronic spectrum is briefly assessed. © 1996 John Wiley & Sons, Inc.