Long‐range coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation by the fourier transformation technique

J. M. André; J. G. Fripiat; C. H. Demanet; J. L. Brédas; J. Delhalle

doi:10.1002/qua.560140818

Long‐range coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation by the fourier transformation technique

J. M. André
, J. G. Fripiat
, C. H. Demanet
, J. L. Brédas
, J. Delhalle

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

22 Scopus citations

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.

Original language	English (US)
Pages (from-to)	233-247
Number of pages	15
Journal	International Journal of Quantum Chemistry
Volume	14
Issue number	12 S
DOIs	https://doi.org/10.1002/qua.560140818
State	Published - 1978
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "Long‐range coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation 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 = "Andr{\'e}, \{J. M.\} and Fripiat, \{J. G.\} and Demanet, \{C. H.\} and Br{\'e}das, \{J. L.\} and J. Delhalle",

year = "1978",

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AU - André, J. M.

AU - Fripiat, J. G.

AU - Demanet, C. H.

AU - Brédas, J. L.

AU - Delhalle, J.

PY - 1978

Y1 - 1978

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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.

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M3 - Article

AN - SCOPUS:84987156726

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EP - 247

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 12 S

ER -

Long‐range coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation by the fourier transformation technique

Abstract

ASJC Scopus subject areas

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