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An appraisal of the molecular model for the vk centre

Tasker, PW; Stoneham, AM; (1977) An appraisal of the molecular model for the vk centre. Journal of Physics and Chemistry of Solids , 38 (10) 1185 - 1189. 10.1016/0022-3697(77)90047-6. Green open access

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Abstract

The Vk centre in halide crystals is often described in terms of an X2− molecule ion. Recent molecular calculations for the halogen molecule negative ions have enabled a detailed comparison to be made between the theoretical anion and the results from optical and spin resonance studies on the crystals. The optical absorption line widths are naturally dependant on the host lattice, but the excitation energies and spin resonance constants may be readily interpreted in terms of the molecule. Certain anomalies in the spin resonance data for the heteronuclear defects, in particular ClI− and BrI−, show that the simple wavefunction constructed from “s” and “p” atomic orbitals does not adequately describe the polarisation of the large halogen atoms, and a more flexible wavefunction will be needed to calculate the spin resonance constants for these ions.

Type: Article
Title: An appraisal of the molecular model for the vk centre
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/0022-3697(77)90047-6
Publisher version: http://dx.doi.org/10.1016/0022-3697(77)90047-6
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/59749
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