Chemical Structures from the Analysis of Domain Averaged Fermi holes. Multiple Metal-Metal Bonding in Transition Metal Compounds

0166867 - UCHP-M 20030184 RIV GB eng J - Článek v odborném periodiku
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
Grant CEP: GA AV ČR IAA4072006
Výzkumný záměr: CEZ:AV0Z4072921
Klíčová slova: domain averaged Fermi holes * chemical bond * metal-metal bonding
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.186, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0063976