Unrestricted Hartree-Fock band structure calculations for polymers: Application to a cross-talk system

Tina D. Poulsen, Kurt V. Mikkelsen, Joseph G. Fripiat, Benoît Champagne

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

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 originaleAnglais
Pages (de - à)5958-5964
Nombre de pages7
journalThe journal of chemical physics
Volume113
Numéro de publication14
Les DOIs
Etat de la publicationPublié - 8 oct. 2000

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