Résumé
Molecular aggregation effects on the static and dynamic electronic polarizability and hyperpolarizability are estimated within the time-dependent Hartree-Fock scheme by using a decomposition procedure over the atomic orbitals. For each molecule, the total property value consists in an algebraic sum of two contributions: an intrinsic part coming only from the atomic orbitals belonging to the molecule and a mixed contribution coming from the crossed terms associated with atomic orbitals describing the target molecule and its neighbors. All-trans hexatriene molecular clusters are examined to illustrate this decomposition scheme and to analyze the electronic cooperative behavior of the building units.
langue originale | Anglais |
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Pages (de - à) | 197-203 |
Nombre de pages | 7 |
journal | Chemical Physics Letters |
Volume | 370 |
Numéro de publication | 1-2 |
Les DOIs | |
Etat de la publication | Publié - 7 mars 2003 |