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Electronic structure and spectra of ruthenium binuclear complexes: Localized versus delocalized model
Author(s) -
Sizova O. V.,
Baranovski V. I.,
Ivanova N. V.,
Panin A. I.
Publication year - 1997
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(1997)65:2<183::aid-qua9>3.0.co;2-s
Subject(s) - delocalized electron , ruthenium , spectral line , chemistry , electronic structure , computational chemistry , electron delocalization , molecular physics , crystallography , physics , quantum mechanics , organic chemistry , catalysis
Calculations of spectral characteristics of Ru binuclear (II, II) and (III, III) complexes were performed by the restricted CI method. Both delocalized and localized basis sets were used and led to equivalent results. The post‐Hartree–Fock nature of (III, III) compound wave functions were demonstrated. The advantage of a localized model in describing the properties of large molecular systems built from a number of clearly distinguished fragments is discussed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 183–193, 1997