Polarization, reactivity and quantum molecular capacitance: From electrostatics to density functional theory
| Affiliation auteurs | !!!! Error affiliation !!!! |
| Titre | Polarization, reactivity and quantum molecular capacitance: From electrostatics to density functional theory |
| Type de publication | Journal Article |
| Year of Publication | 2014 |
| Auteurs | Delarue P, Senet P |
| Journal | INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY |
| Volume | 53 |
| Pagination | 1052-1057 |
| Date Published | AUG-SEP |
| Type of Article | Article |
| ISSN | 0376-4710 |
| Mots-clés | Chemical reactivity, Density functional calculations, Electrostatics, Fukui function, Polarization, Quantum molecular capacitance, Theoretical chemistry |
| Résumé | The charge distribution induced by an inhomogeneous electric potential applied to a molecule is in fact the sum of two terms: polarization (localized) and chemical (delocalized) charge distributions. The chemical induced charge distribution is proportional to the inhomogeneous response of the molecule to an electron transfer (Fukui function). Analogy with the electrostatic Thomson theorem for the perfect conductors permits to define the quantum molecular capacitance. |