On the calculation of long-range coulombic contributions to the direct space LCAO CO matrix elements of model polymers

J. Delhalle; J. M. André; Ch Demanet; J. L. Brédas

doi:10.1016/0009-2614(78)85693-0

On the calculation of long-range coulombic contributions to the direct space LCAO CO matrix elements of model polymers

J. Delhalle
, J. M. André
, Ch Demanet
, J. L. Brédas

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

28 Scopus citations

Abstract

Applying the FSGO method to an infinite chain of lithium hydride molecules, the long-range coulombic interactions are discussed in the case of model polymers. An efficient way to compute properly these contributions in direct space is suggested.

Original language	English (US)
Pages (from-to)	186-190
Number of pages	5
Journal	Chemical Physics Letters
Volume	54
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(78)85693-0
State	Published - Feb 15 1978
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(78)85693-0

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title = "On the calculation of long-range coulombic contributions to the direct space LCAO CO matrix elements of model polymers",

abstract = "Applying the FSGO method to an infinite chain of lithium hydride molecules, the long-range coulombic interactions are discussed in the case of model polymers. An efficient way to compute properly these contributions in direct space is suggested.",

author = "J. Delhalle and Andr{\'e}, \{J. M.\} and Ch Demanet and Br{\'e}das, \{J. L.\}",

note = "Funding Information: Three of us are very grateful to the F.N.R.S. de la Paix (C.D.) for financial support.",

year = "1978",

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doi = "10.1016/0009-2614(78)85693-0",

language = "English (US)",

volume = "54",

pages = "186--190",

journal = "Chemical Physics Letters",

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T1 - On the calculation of long-range coulombic contributions to the direct space LCAO CO matrix elements of model polymers

AU - Delhalle, J.

AU - André, J. M.

AU - Demanet, Ch

AU - Brédas, J. L.

N1 - Funding Information: Three of us are very grateful to the F.N.R.S. de la Paix (C.D.) for financial support.

PY - 1978/2/15

Y1 - 1978/2/15

N2 - Applying the FSGO method to an infinite chain of lithium hydride molecules, the long-range coulombic interactions are discussed in the case of model polymers. An efficient way to compute properly these contributions in direct space is suggested.

AB - Applying the FSGO method to an infinite chain of lithium hydride molecules, the long-range coulombic interactions are discussed in the case of model polymers. An efficient way to compute properly these contributions in direct space is suggested.

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U2 - 10.1016/0009-2614(78)85693-0

DO - 10.1016/0009-2614(78)85693-0

M3 - Article

AN - SCOPUS:0000787228

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VL - 54

SP - 186

EP - 190

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1

ER -

On the calculation of long-range coulombic contributions to the direct space LCAO CO matrix elements of model polymers

Abstract

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