Ítem
|
Bultinck, Patrick
Carbó-Dorca, Ramon Langenaeker, Wilfried |
|
| The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui functions and different other conceptual DFT quantities on the one hand and the hardness matrix on the other hand, expressions were obtained for Fukui functions for several archetypical small molecules. Based on EEM calculations for large molecular sets, no negative Fukui functions were found | |
| http://hdl.handle.net/2072/101670 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
|
Compostos orgànics
Electrons Física nuclear Funcional de densitat, Teoria del Orbitals moleculars Density functionals Nuclear physics Organic compounds Molecular orbitals Fukui, Funcions de Fukui functions |
|
| Negative Fukui functions: new insights based on electronegativity equalization | |
| info:eu-repo/semantics/article | |
| Recercat |
