Balan Etienne auteur aut IRD Lazzeri M. auteur aut IRD Morin G. auteur aut IRD Mauri F. auteur aut IRD text journalArticle eng text/pdf born digital access The theoretical infrared (IR) and Raman spectra of gibbsite [alpha-Al(OH)(3)] were computed using ab initio quantum mechanical calculations. The low-frequency dielectric tensor and the Raman tensors of gibbsite were determined using linear response theory. The transmission powder IR spectrum was found to strongly depend on the shape of the gibbsite particles. In the region of the OH-stretching bands, an excellent agreement between theory and experiment was obtained, providing an unambiguous interpretation of the OH bands in terms of vibrational modes. In contrast, the assignment of the bands observed at lower frequency is complicated by the significant overlap between neighboring bands together with their sensitivity to particle shape. specialized IR spectroscopy Raman spectroscopy quantum mechanical calculation gibbsite 91 1 115-119 2006 0003-004X https://www.documentation.ird.fr/hor/fdi:010082533 10.2138/am.2006.1922 0003-004X [F B010082533] https://www.documentation.ird.fr/hor/fdi:010082533 https://www.documentation.ird.fr/intranet/publi/2021-10/010082533.pdf Accès réservé (Intranet de l'IRD) IRD - Base Horizon / Pleins textes 2006-03-30 2021-10-27 fdi:010082533 fre