Vibrational Spectroscopy of Minerals through Ab Initio Methods
This chapter provides examples that demonstrate the usefulness of ab initio (first principles) simulation in analysing the lattice dynamics and vibrational spectroscopic response of minerals. It focuses on the details of vibrational spectroscopies, namely, infrared, Raman and related techniques, as...
| Main Authors: | , , |
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| Format: | Book Chapter |
| Published: |
2016
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| Online Access: | http://hdl.handle.net/20.500.11937/51335 |
| _version_ | 1848758671609167872 |
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| author | de la Pierre, Marco Demichelis, Raffaella Dovesi, R. |
| author_facet | de la Pierre, Marco Demichelis, Raffaella Dovesi, R. |
| author_sort | de la Pierre, Marco |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | This chapter provides examples that demonstrate the usefulness of ab initio (first principles) simulation in analysing the lattice dynamics and vibrational spectroscopic response of minerals. It focuses on the details of vibrational spectroscopies, namely, infrared, Raman and related techniques, as modelled through first principles methods. The chapter shows how the various tools and methods can be successfully applied to investigate the vibrational properties of mineral systems. Minerals belonging to diverse groups (carbonates, pyroxenes, oxides and hydroxides) are considered, so as to include a variety of compositions, structural motifs and physical properties. In the past few years, quantum mechanical ab initio schemes have been successfully applied to make crystal structural predictions and to unambiguously determine the atomic structure of minerals and solid-state systems. In this context, computing the vibrational spectrum provides information about the topography of the PES around the equilibrium position, as normal modes are obtained directly from second derivatives. |
| first_indexed | 2025-11-14T09:47:42Z |
| format | Book Chapter |
| id | curtin-20.500.11937-51335 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:47:42Z |
| publishDate | 2016 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-513352017-09-13T15:42:01Z Vibrational Spectroscopy of Minerals through Ab Initio Methods de la Pierre, Marco Demichelis, Raffaella Dovesi, R. This chapter provides examples that demonstrate the usefulness of ab initio (first principles) simulation in analysing the lattice dynamics and vibrational spectroscopic response of minerals. It focuses on the details of vibrational spectroscopies, namely, infrared, Raman and related techniques, as modelled through first principles methods. The chapter shows how the various tools and methods can be successfully applied to investigate the vibrational properties of mineral systems. Minerals belonging to diverse groups (carbonates, pyroxenes, oxides and hydroxides) are considered, so as to include a variety of compositions, structural motifs and physical properties. In the past few years, quantum mechanical ab initio schemes have been successfully applied to make crystal structural predictions and to unambiguously determine the atomic structure of minerals and solid-state systems. In this context, computing the vibrational spectrum provides information about the topography of the PES around the equilibrium position, as normal modes are obtained directly from second derivatives. 2016 Book Chapter http://hdl.handle.net/20.500.11937/51335 10.1002/9781118845226.ch10 restricted |
| spellingShingle | de la Pierre, Marco Demichelis, Raffaella Dovesi, R. Vibrational Spectroscopy of Minerals through Ab Initio Methods |
| title | Vibrational Spectroscopy of Minerals through Ab Initio Methods |
| title_full | Vibrational Spectroscopy of Minerals through Ab Initio Methods |
| title_fullStr | Vibrational Spectroscopy of Minerals through Ab Initio Methods |
| title_full_unstemmed | Vibrational Spectroscopy of Minerals through Ab Initio Methods |
| title_short | Vibrational Spectroscopy of Minerals through Ab Initio Methods |
| title_sort | vibrational spectroscopy of minerals through ab initio methods |
| url | http://hdl.handle.net/20.500.11937/51335 |