Índices de reatividade química a partir da teoria do funcional de densidade: formalismo e perspectivas chemical reactivity indexes from density functional theory: formalism and perspectives

Clicks: 161
ID: 240235
2001
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.
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Authors ;Hélio Anderson Duarte
Journal greece and rome
Year 2001
DOI 10.1590/S0100-40422001000400011
URL
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000400011
Keywords
Density functional theory hardness

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