Density functional theory calculations of vibrational spectra of rhodium oxide clusters
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| 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] |
| Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 36339837 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Density functional theory calculations of vibrational spectra of rhodium oxide clusters – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Harding%2C+D%2EJ%2E%22">Harding, D.J.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Mackenzie%2C+S%2ER%2E%22">Mackenzie, S.R.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Walsh%2C+T%2ER%2E%22">Walsh, T.R.</searchLink><relatesTo>1,3</relatesTo><i> t.walsh@warwick.ac.uk</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Feb2009, Vol. 469 Issue 1-3, p31-34. 4p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Metal+clusters%22">Metal clusters</searchLink><br /><searchLink fieldCode="DE" term="%22Rhodium+compounds%22">Rhodium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Vibrational+spectra%22">Vibrational spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Nuclear+isomers%22">Nuclear isomers</searchLink><br /><searchLink fieldCode="DE" term="%22Multiphoton+processes%22">Multiphoton processes</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 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] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.cplett.2008.12.053 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 4 StartPage: 31 Subjects: – SubjectFull: Metal clusters Type: general – SubjectFull: Rhodium compounds Type: general – SubjectFull: Vibrational spectra Type: general – SubjectFull: Density functionals Type: general – SubjectFull: Nuclear isomers Type: general – SubjectFull: Multiphoton processes Type: general Titles: – TitleFull: Density functional theory calculations of vibrational spectra of rhodium oxide clusters Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Harding, D.J. – PersonEntity: Name: NameFull: Mackenzie, S.R. – PersonEntity: Name: NameFull: Walsh, T.R. IsPartOfRelationships: – BibEntity: Dates: – D: 03 M: 02 Text: Feb2009 Type: published Y: 2009 Identifiers: – Type: issn-print Value: 00092614 Numbering: – Type: volume Value: 469 – Type: issue Value: 1-3 Titles: – TitleFull: Chemical Physics Letters Type: main |
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