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

URPHYM

Research output: Contribution to journal › Article

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.

Original language	English
Pages (from-to)	283-291
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	16
Issue number	S13
DOIs	https://doi.org/10.1002/qua.560160829
Publication status	Published - 1979

Access to Document

10.1002/qua.560160829

Cite this

@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",

language = "English",

volume = "16",

pages = "283--291",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley & Sons Inc.",

number = "S13",

}

TY - JOUR

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

N2 - 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.

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

Abstract

Access to Document

Fingerprint

Cite this