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

P A Glans; T Learmonth; C McGuinness; K E Smith; J H Guo; Aron Walsh; G W Watson; R G Egdell

doi:10.1016/j.cplett.2004.09.145

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

P A Glans, T Learmonth, C McGuinness, K E Smith, J H Guo, Aron Walsh, G W Watson, R G Egdell

Department of Chemistry

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25 Citations (SciVal)

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 language	English
Pages (from-to)	98-101
Number of pages	4
Journal	Chemical Physics Letters
Volume	399
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.09.145
Publication status	Published - 2004

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10.1016/j.cplett.2004.09.145

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title = "On the involvement of the shallow core 5d level in the bonding in HgO",

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.",

author = "Glans, {P A} and T Learmonth and C McGuinness and Smith, {K E} and Guo, {J H} and Aron Walsh and Watson, {G W} and Egdell, {R G}",

year = "2004",

doi = "10.1016/j.cplett.2004.09.145",

language = "English",

volume = "399",

pages = "98--101",

journal = "Chemical Physics Letters",

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T1 - On the involvement of the shallow core 5d level in the bonding in HgO

AU - Glans, P A

AU - Learmonth, T

AU - McGuinness, C

AU - Smith, K E

AU - Guo, J H

AU - Walsh, Aron

AU - Watson, G W

AU - Egdell, R G

PY - 2004

Y1 - 2004

N2 - 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.

AB - 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.

UR - http://dx.doi.org/10.1016/j.cplett.2004.09.145

U2 - 10.1016/j.cplett.2004.09.145

DO - 10.1016/j.cplett.2004.09.145

M3 - Article

SN - 0009-2614

VL - 399

SP - 98

EP - 101

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

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