A non-empirical model potential technique for calculations of band structures of polymers

Jean-Marie André; L. A. Burke; Joseph Delhalle; G. Nicolas; P. H. Durand

doi:10.1002/qua.560160829

A non-empirical model potential technique for calculations of band structures of polymers

Jean-Marie André, L. A. Burke, Joseph Delhalle, G. Nicolas, P. H. Durand

Unite de recherche en physiologie moleculaire

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Résumé

The application of a model potential technique for calculating band structures of polymers is described. In this approach, the valence Hamiltonian is a sum of a kinetic term and of various effective atomic potentials chosen in a nonlocal form of Gaussian projectors. Actual results on polyethylene and polyacetylene (infinite polyene) are given.

langue originale	Anglais
Pages (de - à)	283-291
Nombre de pages	9
journal	International Journal of Quantum Chemistry
Volume	16
Numéro de publication	S13
Les DOIs	https://doi.org/10.1002/qua.560160829
Etat de la publication	Publié - 1979

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10.1002/qua.560160829

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@article{a3a74c52ecb54cabb0b949d36773ee93,

title = "A non-empirical model potential technique for calculations of band structures of polymers",

abstract = "The application of a model potential technique for calculating band structures of polymers is described. In this approach, the valence Hamiltonian is a sum of a kinetic term and of various effective atomic potentials chosen in a nonlocal form of Gaussian projectors. Actual results on polyethylene and polyacetylene (infinite polyene) are given.",

author = "Jean-Marie Andr{\'e} and Burke, {L. A.} and Joseph Delhalle and G. Nicolas and Durand, {P. H.}",

year = "1979",

doi = "10.1002/qua.560160829",

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journal = "International Journal of Quantum Chemistry",

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T1 - A non-empirical model potential technique for calculations of band structures of polymers

AU - André, Jean-Marie

AU - Burke, L. A.

AU - Delhalle, Joseph

AU - Nicolas, G.

AU - Durand, P. H.

PY - 1979

Y1 - 1979

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AB - The application of a model potential technique for calculating band structures of polymers is described. In this approach, the valence Hamiltonian is a sum of a kinetic term and of various effective atomic potentials chosen in a nonlocal form of Gaussian projectors. Actual results on polyethylene and polyacetylene (infinite polyene) are given.

U2 - 10.1002/qua.560160829

DO - 10.1002/qua.560160829

M3 - Article

SN - 0020-7608

VL - 16

SP - 283

EP - 291

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - S13

ER -

A non-empirical model potential technique for calculations of band structures of polymers

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