Résumé
A crosstalk system between an organic polymer and an oxygen molecule was characterized by Hartree-Fock calculations for an infinite periodic system. The energy band structure, longitudinal linear polarizability, and the total energy were investigated. The energy band structure of polybutadiene was found to be influenced by the presence of oxygen molecule.
langue originale | Anglais |
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Pages (de - à) | 5958-5964 |
Nombre de pages | 7 |
journal | The journal of chemical physics |
Volume | 113 |
Numéro de publication | 14 |
Les DOIs | |
Etat de la publication | Publié - 8 oct. 2000 |