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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Abstract

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
Volume399
Issue number1-3
DOIs
Publication statusPublished - 2004 Nov 21

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Glans, P. A., Learmonth, T., McGuinness, C., Smith, K. E., Guo, J., Walsh, A., Watson, G. W., & Egdell, R. G. (2004). On the involvement of the shallow core 5d level in the bonding in HgO. Chemical Physics Letters, 399(1-3), 98-101. https://doi.org/10.1016/j.cplett.2004.09.145