| Texto completo | |
| Autor(es): |
Número total de Autores: 2
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| Afiliação do(s) autor(es): | [1] Universidade de São Paulo. Departamento de Química Fundamental - Brasil
[2] Universidade de São Paulo. Departamento de Química Fundamental - Brasil
Número total de Afiliações: 2
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| Tipo de documento: | Artigo Científico |
| Fonte: | Química Nova; v. 46, n. 7, p. 731-742, 2023-08-28. |
| Resumo | |
ELECTRONIC TRANSITIONS IN α-FE2O3: THEORETICAL MODELS AND LIMITATIONS. Addressing electronic transitions of hematite (α-Fe2O3) is still considered a topic in active debate, even though it is one of the most widely used compounds from ancient times to the present and also one of the most extensively investigated iron oxides. In this review, a general analysis of the approaches and theoretical models which had been used to explain the electronic absorption spectrum of α-Fe2O3, from the frst proposal presented by Tandon and Gupta (1970) to the more recent results obtained by quantum mechanical calculations, is presented. The analysis of the already published studies is made pointing out the main factors that must be considered to allow a more reliable understanding of the UV-Vis-NIR spectra of α-Fe2O3. Furthermore, controversies in the calculated results are discussed, analysing the suitability of each of the approaches used. Reasons for differences observed in the experimental data reported in the literature are also discussed. (AU) | |
| Processo FAPESP: | 16/21070-5 - Espectroscopia vibracional com resolução espacial |
| Beneficiário: | Mauro Carlos Costa Ribeiro |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |