Bibliographic Details
| Title: |
Density functional theory calculations of vibrational spectra of rhodium oxide clusters |
| Authors: |
Harding, D.J.1, Mackenzie, S.R.2, Walsh, T.R.1,3 t.walsh@warwick.ac.uk |
| Source: |
Chemical Physics Letters. Feb2009, Vol. 469 Issue 1-3, p31-34. 4p. |
| Subjects: |
Metal clusters, Rhodium compounds, Vibrational spectra, Density functionals, Nuclear isomers, Multiphoton processes |
| Abstract: |
Abstract: Predicted infrared vibrational spectra of low-energy isomers of rhodium cluster oxides, , 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. [Copyright &y& Elsevier] |
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| Database: |
Engineering Source |
