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Article scientifique
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Local properties of quantum chemical systems: The LoProp approach

Publié dansThe Journal of chemical physics, vol. 121, no. 10, p. 4494-4500
Date de publication2004
Résumé

A new method is presented, which makes it possible to partition molecular properties like multipole moments and polarizabilities, into atomic and interatomic contributions. The method requires a subdivision of the atomic basis set into occupied and virtual basis functions for each atom in the molecular system. The localization procedure is organized into a series of orthogonalizations of the original basis set, which will have as a final result a localized orthonormal basis set. The new localization procedure is demonstrated to be stable with various basis sets, and to provide physically meaningful localized properties. Transferability of the methyl properties for the alkane series and of the carbon and hydrogen properties for the benzene, naphtalene, and anthracene series is demonstrated.

Mots-clés
  • Quantum chemistry
  • Molecular moments
  • Polarisability
  • Set theory
Groupe de recherche
Citation (format ISO)
GAGLIARDI, Laura, LINDH, Roland, KARLSTRÖM, Gunnar. Local properties of quantum chemical systems: The LoProp approach. In: The Journal of chemical physics, 2004, vol. 121, n° 10, p. 4494–4500. doi: 10.1063/1.1778131
Fichiers principaux (1)
Article (Published version)
accessLevelPublic
Identifiants
ISSN du journal0021-9606
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Informations techniques

Création21/09/2009 16:23:15
Première validation21/09/2009 16:23:15
Heure de mise à jour14/03/2023 15:14:23
Changement de statut14/03/2023 15:14:23
Dernière indexation15/01/2024 18:58:37
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