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Chemical Structures from the Analysis of Domain Averaged Fermi holes. Multiple Metal-Metal Bonding in Transition Metal Compounds
- 1.0166867 - UCHP-M 20030184 RIV GB eng J - Journal Article
Ponec, Robert - Juzakov, G. - Carbó-Dorca, R.
Chemical Structures from the Analysis of Domain Averaged Fermi holes. Multiple Metal-Metal Bonding in Transition Metal Compounds.
Journal of Computational Chemistry. Roč. 24, č. 15 (2003), s. 1829-1838. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA AV ČR IAA4072006
Institutional research plan: CEZ:AV0Z4072921
Keywords : domain averaged Fermi holes * chemical bond * metal-metal bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.186, year: 2003
The recently proposed approach based on the analysis of domain-averaged Fermi holes was applied to the study of the nature of metal-metal bonding in transition metal complexes and clusters. Although the resulting picture of bonding has been usually shown to agree with the original expectations based on early simple MO models, some examples were also found in which the conclusions of the reported analysis display dramatic sensitivity to the quality of the wave function used for the generation of the Fermi holes.
Permanent Link: http://hdl.handle.net/11104/0063976
Number of the records: 1