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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
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 | ||||
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| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Divisions: | Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing |
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| 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: |
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| 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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