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

doi:10.1063/1.1290615

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

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	5958-5964
Number of pages	7
Journal	The journal of chemical physics
Volume	113
Issue number	14
DOIs	https://doi.org/10.1063/1.1290615
Publication status	Published - 8 Oct 2000

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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.",

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AU - Fripiat, Joseph G.

AU - Champagne, Benoît

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AB - 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.

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

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