Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory
Contributeurs/tricesGrigorov, Martin; Weber, Jacques; Vulliermet, Nathalie; Chermette, Henry; Tronchet, Jean Marcel Julien
Publié dansThe Journal of chemical physics, vol. 108, no. 21, p. 8790-8798
Date de publication1998
Résumé
Mots-clés
- Water
- Organometallic compounds
- Chemical reactions
- Density functional theory
- Chemical potential
- Tensors
Structure d'affiliation
Groupe de recherche
Citation (format ISO)
GRIGOROV, Martin et al. Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory. In: The Journal of chemical physics, 1998, vol. 108, n° 21, p. 8790–8798. doi: 10.1063/1.476325