Long-range interactions in periodic helices. A method for accurate calculations at the Hartree-Fock level

[No Value] PIELA; Jean-Marie André; Jean-Luc Bredas; Joseph Delhalle

doi:10.1002/qua.560180842

Long-range interactions in periodic helices. A method for accurate calculations at the Hartree-Fock level

[No Value] PIELA, Jean-Marie André, Jean-Luc Bredas, Joseph Delhalle

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Abstract

A technique based on the multipole expansion is used to calculate accurately and for a negligible computing effort the long-range contributions in helical systems. The only quantities to be evaluated are the multipole moments of the charge distribution in the reduced unit cell. The method is applied to the 2*3/1 isotactic polypropylene helix.

Original language	English
Pages (from-to)	405-418
Number of pages	14
Journal	International Journal of Quantum Chemistry
Volume	18
Issue number	S14
DOIs	https://doi.org/10.1002/qua.560180842
Publication status	Published - 1980

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10.1002/qua.560180842

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@article{40c4dac866284a31a9692c07e49d2355,

title = "Long-range interactions in periodic helices. A method for accurate calculations at the Hartree-Fock level",

abstract = "A technique based on the multipole expansion is used to calculate accurately and for a negligible computing effort the long-range contributions in helical systems. The only quantities to be evaluated are the multipole moments of the charge distribution in the reduced unit cell. The method is applied to the 2*3/1 isotactic polypropylene helix.",

author = "PIELA, {[No Value]} and Jean-Marie Andr{\'e} and Jean-Luc Bredas and Joseph Delhalle",

year = "1980",

doi = "10.1002/qua.560180842",

language = "English",

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journal = "International Journal of Quantum Chemistry",

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AU - PIELA, [No Value]

AU - André, Jean-Marie

AU - Bredas, Jean-Luc

AU - Delhalle, Joseph

PY - 1980

Y1 - 1980

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AB - A technique based on the multipole expansion is used to calculate accurately and for a negligible computing effort the long-range contributions in helical systems. The only quantities to be evaluated are the multipole moments of the charge distribution in the reduced unit cell. The method is applied to the 2*3/1 isotactic polypropylene helix.

U2 - 10.1002/qua.560180842

DO - 10.1002/qua.560180842

M3 - Article

SN - 0020-7608

VL - 18

SP - 405

EP - 418

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - S14

ER -

Long-range interactions in periodic helices. A method for accurate calculations at the Hartree-Fock level

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