Structure and Vibrational Spectra
dc.contributor.author | Dovesi, R. | |
dc.contributor.author | Ferrari, A. | |
dc.contributor.author | De La Pierre, Marco | |
dc.contributor.author | Orlando, R. | |
dc.contributor.author | Noël, Y. | |
dc.date.accessioned | 2017-01-30T11:11:51Z | |
dc.date.available | 2017-01-30T11:11:51Z | |
dc.date.created | 2015-10-29T04:09:55Z | |
dc.date.issued | 2013 | |
dc.identifier.citation | Dovesi, R. and Ferrari, A. and De La Pierre, M. and Orlando, R. and Noël, Y. 2013. Structure and Vibrational Spectra, in Jan Reedijk, K. (ed), Comprehensive Inorganic Chemistry II: From Elements to Applications (2nd ed), pp. 971-987. Amsterdam: Elsevier. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/9316 | |
dc.identifier.doi | 10.1016/B978-0-08-097774-4.00941-4 | |
dc.description.abstract |
The way ab initio simulation provides the vibrational properties of crystalline compounds is described. The transverse optical (TO) and longitudinal optical (LO) branches of the infrared (IR) spectrum, the TO-LO splitting, the IR intensities, the vibrational contribution to the dielectric tensor, the Born effective charges, and the reflectance spectrum of large unit cell compounds such as forsterite (Mg2SiO4, 28 atoms/cell, olivine family) and grossular (Ca3Al2Si3O12, 80 atoms/cell, garnet family), are presented and discussed. Tools for the interpretation of the atomic motion for each normal mode are illustrated with examples. | |
dc.publisher | Elsevier Ltd | |
dc.title | Structure and Vibrational Spectra | |
dc.type | Book Chapter | |
dcterms.source.volume | 9 | |
dcterms.source.startPage | 971 | |
dcterms.source.endPage | 987 | |
dcterms.source.title | Comprehensive Inorganic Chemistry II (Second Edition): From Elements to Applications | |
dcterms.source.isbn | 9780080965291 | |
curtin.department | Nanochemistry Research Institute | |
curtin.accessStatus | Fulltext not available |
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