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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)5958-5964
Number of pages7
JournalThe journal of chemical physics
Volume113
Issue number14
DOIs
Publication statusPublished - 8 Oct 2000

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