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Electronic structure and spectra of ruthenium binuclear complexes: Localized versus delocalized model

✍ Scribed by O. V. Sizova; V. I. Baranovski; N. V. Ivanova; A. I. Panin

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 222 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:2<183::aid-qua9>3.0.co;2-s

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✦ Synopsis

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 Ž . 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.

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