Abstract
AbstractThe analysis of domain‐averaged Fermi holes (DAFHs) 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. The results of the various DAFH analyses straightforwardly reveal the anticipated close parallel in the nature of the MH bonds in the different systems studied, as well as the smooth character of the splitting of the associated shared electron pairs. In addition to a very basic resemblance between the different cases, subtle differences are revealed for individual systems. © 2012 Wiley Periodicals, Inc.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
