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Density functional theory calculations of vibrational spectra of rhodium oxide clusters

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Harding, Dan J., Mackenzie, Stuart R. and Walsh, Tiffany R. (2009) Density functional theory calculations of vibrational spectra of rhodium oxide clusters. Chemical Physical Letters, Vol.469 (No.1-3). pp. 31-34. doi:10.1016/j.cplett.2008.12.053

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Official URL: http://dx.doi.org/10.1016/j.cplett.2008.12.053

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Abstract

Predicted infrared vibrational spectra of low-energy isomers of rhodium cluster oxides, Rh6Om+ (m = 1-4), are presented, based on structures calculated using density functional theory. The oxygen stretching frequencies are found to be characteristic of the oxygen binding mode. These simulated spectra provide a guide to future experimental measurements of the infrared multi-photon dissociation spectra, enabling assignment of the binding sites of oxygen atoms on the cluster. In favourable cases these calculations suggest that a determination of the underlying metal framework structure is possible. (C) 2008 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Divisions: Faculty of Science > Chemistry
Faculty of Science > Centre for Scientific Computing
Library of Congress Subject Headings (LCSH): Rhodium, Vibrational spectra, Density functionals, Transition metals, Spectrum analysis
Journal or Publication Title: Chemical Physical Letters
Publisher: Elsevier Science Inc
ISSN: 0009-2614
Official Date: 3 February 2009
Dates:
DateEvent
3 February 2009Published
Volume: Vol.469
Number: No.1-3
Number of Pages: 4
Page Range: pp. 31-34
DOI: 10.1016/j.cplett.2008.12.053
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Engineering and Physical Sciences Research Council (EPSRC), University of Warwick

Data sourced from Thomson Reuters' Web of Knowledge

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