Long-range coulombic interactions in the theory of polymers: a statement of the problem and a method for calculations by the Fourier transformation technique

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

doi:10.1002/qua.560140818

Long-range coulombic interactions in the theory of polymers: a statement of the problem and a method for calculations by the Fourier transformation technique

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

Résultats de recherche: Contribution à un journal/une revue › Article

Résumé

It is shown that most of the LCAO calculations on polymers are not numerically stabilized. This is due to the slow cancellation between nuclear attraction and electron repulsion contributions in matrix elements. An efficient procedure is described for correctly evaluating those terms by a Fourier transformation technique.

langue originale	Anglais
Pages (de - à)	233-247
Nombre de pages	15
journal	International Journal of Quantum Chemistry
Volume	14
Numéro de publication	S12
Les DOIs	https://doi.org/10.1002/qua.560140818
Etat de la publication	Publié - 1978

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10.1002/qua.560140818

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@article{a3def7d4bc6943bf9a7682a1ed573ce2,

title = "Long-range coulombic interactions in the theory of polymers: a statement of the problem and a method for calculations by the Fourier transformation technique",

abstract = "It is shown that most of the LCAO calculations on polymers are not numerically stabilized. This is due to the slow cancellation between nuclear attraction and electron repulsion contributions in matrix elements. An efficient procedure is described for correctly evaluating those terms by a Fourier transformation technique.",

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

year = "1978",

doi = "10.1002/qua.560140818",

language = "English",

volume = "14",

pages = "233--247",

journal = "International Journal of Quantum Chemistry",

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publisher = "John Wiley & Sons Inc.",

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Long-range coulombic interactions in the theory of polymers: a statement of the problem and a method for calculations by the Fourier transformation technique. / André, Jean-Marie ; Fripiat, Joseph; DEMANET, [No Value] et al.
Dans: International Journal of Quantum Chemistry, Vol 14, Numéro S12, 1978, p. 233-247.

Résultats de recherche: Contribution à un journal/une revue › Article

TY - JOUR

T1 - Long-range coulombic interactions in the theory of polymers

T2 - a statement of the problem and a method for calculations by the Fourier transformation technique

AU - André, Jean-Marie

AU - Fripiat, Joseph

AU - DEMANET, [No Value]

AU - Bredas, Jean-Luc

AU - Delhalle, Joseph

PY - 1978

Y1 - 1978

N2 - It is shown that most of the LCAO calculations on polymers are not numerically stabilized. This is due to the slow cancellation between nuclear attraction and electron repulsion contributions in matrix elements. An efficient procedure is described for correctly evaluating those terms by a Fourier transformation technique.

AB - It is shown that most of the LCAO calculations on polymers are not numerically stabilized. This is due to the slow cancellation between nuclear attraction and electron repulsion contributions in matrix elements. An efficient procedure is described for correctly evaluating those terms by a Fourier transformation technique.

U2 - 10.1002/qua.560140818

DO - 10.1002/qua.560140818

M3 - Article

SN - 0020-7608

VL - 14

SP - 233

EP - 247

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - S12

ER -

Long-range coulombic interactions in the theory of polymers: a statement of the problem and a method for calculations by the Fourier transformation technique

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