On the involvement of the shallow core 5d level in the bonding in HgO

Per Anders Glans, Timothy Learmonth, Cormac McGuinness, Kevin E. Smith, Jinghua Guo, Aron Walsh, Graeme W. Watson, Russell G. Egdell

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Oxygen K shell X-ray emission spectroscopy has been used to demonstrate the covalent involvement of shallow core 5d electrons in the bonding in HgO. The extent of core hybridisation with the O-2p levels is much more pronounced in HgO than in ZnO or CdO and shows an inverse correlation with the atomic binding energy of the shallow core state. Band structure calculations confirm the importance of mixing between Hg-5d and O-2p states in HgO. However, the assumption that direct intra-atomic mixing between Hg-6s and Hg-5d orbitals determines the linear stereochemistry in HgO is shown to be incorrect.

Original languageEnglish
Pages (from-to)98-101
Number of pages4
JournalChemical Physics Letters
Issue number1-3
StatePublished - 21 Nov 2004

Bibliographical note

Funding Information:
The Boston University program is supported in part by the US Department of Energy under DE-FG02-98ER45680. The ALS is supported by the US Department of Energy, Materials Sciences Division, under Contract No. DE-AC03-76SF00098 at Lawrence Berkeley National Laboratory. The Trinity College Dublin program is supported by the HEA under a cycle III PRTLI award.


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