Bond Formation in Diatomic Transition Metal Hydrides: Insights from the Analysis of Domain-Averaged Fermi Holes

0384566 - ÚCHP 2013 RIV US eng J - Journal Article
Cooper, D.L. - Ponec, Robert
Bond Formation in Diatomic Transition Metal Hydrides: Insights from the Analysis of Domain-Averaged Fermi Holes.
International Journal of Quantum Chemistry. Roč. 113, č. 2 (2013), s. 102-111. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA ČR GA203/09/0118
Institutional support: RVO:67985858
Keywords : transition metal hydrides * bond formation * analysis of domain averaged Fermi holes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.166, year: 2013

The analysis of domain-averaged Fermi holes (DAFH) is used to provide detailed insights into the electron reorganization that accompanies the splitting of the bonding electron pairs in simple diatomic transition metal hydrides MH (M=Sc Cr). The dissociation process is followed by monitoring the geometry dependence of the dominant DAFH functions, as well as their populations and overlaps. In addition to providing a highly appealing visual picture of the geometry-induced changes in the bonding interactions, the DAFH approach clearly confirms the close link between the progress of the dissociation and the extent of electron sharing.
Permanent Link: http://hdl.handle.net/11104/0217079