Electronic properties of polypyrrole: An ab initio Hartree-Fock study

J. M. André; D. P. Vercauteren; G. B. Street; J. L. Brédas

doi:10.1063/1.446630

Electronic properties of polypyrrole: An ab initio Hartree-Fock study

J. M. André, D. P. Vercauteren, G. B. Street, J. L. Brédas

Research output: Contribution to journal › Article › peer-review

42 Scopus citations

Abstract

We present band structure calculations on neutral polypyrrole. The calculations are performed at the Hartree-Fock ab initio level with the use of a program specifically adapted for polymer applications. The density of states computed from the band structure compares very well with the UPS data on neutral polypyrrole.

Original language	English (US)
Pages (from-to)	5643-5648
Number of pages	6
Journal	The Journal of chemical physics
Volume	80
Issue number	11
DOIs	https://doi.org/10.1063/1.446630
State	Published - 1984
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Electronic properties of polypyrrole: An ab initio Hartree-Fock study",

abstract = "We present band structure calculations on neutral polypyrrole. The calculations are performed at the Hartree-Fock ab initio level with the use of a program specifically adapted for polymer applications. The density of states computed from the band structure compares very well with the UPS data on neutral polypyrrole.",

author = "Andr{\'e}, \{J. M.\} and Vercauteren, \{D. P.\} and Street, \{G. B.\} and Br{\'e}das, \{J. L.\}",

year = "1984",

doi = "10.1063/1.446630",

language = "English (US)",

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pages = "5643--5648",

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publisher = "American Institute of Physics",

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AU - André, J. M.

AU - Vercauteren, D. P.

AU - Street, G. B.

AU - Brédas, J. L.

PY - 1984

Y1 - 1984

N2 - We present band structure calculations on neutral polypyrrole. The calculations are performed at the Hartree-Fock ab initio level with the use of a program specifically adapted for polymer applications. The density of states computed from the band structure compares very well with the UPS data on neutral polypyrrole.

AB - We present band structure calculations on neutral polypyrrole. The calculations are performed at the Hartree-Fock ab initio level with the use of a program specifically adapted for polymer applications. The density of states computed from the band structure compares very well with the UPS data on neutral polypyrrole.

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U2 - 10.1063/1.446630

DO - 10.1063/1.446630

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JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 11

ER -

Electronic properties of polypyrrole: An ab initio Hartree-Fock study

Abstract

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