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1991 | 79 | 6 | 805-815
Article title

Rigid and Relaxed Diagonal Orbital Hardnesses of the Valence Shell of Transition Metal Ions from Xα Calculations

Content
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Languages of publication
EN
Abstracts
EN
Valence shell diagonal hardnesses (electron repulsion) parameters are reported for the first- and second-row transition metal ions, determined via finite differences from the Xα eigenvalues for alternative configurations and charges. Both rigid (unrelaxed orbitals) and orbitally relaxed hardnesses have been calculated. The relaxed parameters provide a convenient basis for generating a realistic hardness tensor of catalytic systems involving transition metals at the atoms-in-molecules (AIM) oxidation state and configurations, thus facilitating the charge-sensitivity-analysis of chemisorption systems both at the AIM and orbital resolutions. The observed trends in the orbital relaxation effects are briefly discussed.
Keywords
EN
Publisher

Year
Volume
79
Issue
6
Pages
805-815
Physical description
Dates
published
1991-06
received
1991-02-15
Contributors
author
  • Bulgarian Academy of Sciences, Institute of Kinetics and Catalysis, 10-40 Sofia, Bulgaria
author
  • Bulgarian Academy of Sciences, Institute of Kinetics and Catalysis, 10-40 Sofia, Bulgaria
author
  • Bulgarian Academy of Sciences, Institute of Kinetics and Catalysis, 10-40 Sofia, Bulgaria
  • K. Gumiński Department of Theoretical Chemistry, Jagiellonian University, M. Karasia 3, 30-060 Kraków, Poland
References
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv79z605kz
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