| Journal: | Quimica nova |
| Database: | PERIÓDICA |
| System number: | 000197777 |
| ISSN: | 0100-4042 |
| Authors: | Duarte, Helio Anderson1 https://biblat.unam.mx/en/frecuencias/autor1 |
| Institutions: | 1Universidade Federal de Minas Gerais, Departamento de Quimica, Belo Horizonte, Minas Gerais. Brasil |
| Year: | 2001 |
| Season: | Jul-Ago |
| Volumen: | 24 |
| Number: | 4 |
| Pages: | 501-508 |
| Country: | Brasil |
| Language: | Portugués |
| Document type: | Artículo |
| Approach: | Teórico |
| English abstract | The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and methodology are presented. This review also discuss important and widely used concepts in chemistry but that had not been precisely defined until the development of the DFT. These concepts were proposed and used from an empirical base, but now their precise definition are well established in the DFT formalism. Concepts such as chemical potential (electronegativity), hardness, softness and Fukui function are presented and their consequences to the understanding of chemical reactivity are discussed |
| Disciplines: | Química |
| Keyword: | Fisicoquímica y química teórica, Química inorgánica, Indice de reactividad, Teoría del funcional de la densidad (DFT), Electronegatividad, Dureza, Metales |
| Keyword: | Chemistry, Inorganic chemistry, Physical and theoretical chemistry, Reactivity index, Density functional theory (DFT), Electronegativity, Hardness, Metals |
| Full text: | Texto completo (Ver HTML) |
