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

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

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 the model polymers

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

URPHYM

Research output: Contribution to journal › Article

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
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
Publication status	Published - 1977

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10.1016/0009-2614(78)85693-0

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@article{9b2e7b4579db42e2bd045bb69deae94e,

title = "On the calculation of long-range coulombic contributions to the direct space LCAO-CO matrix elements of the 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 = "Joseph Delhalle and Jean-Marie Andr{\'e} and DEMANET, {[No Value]} and Jean-Luc Bredas",

year = "1977",

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

language = "English",

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 the model polymers

AU - Delhalle, Joseph

AU - André, Jean-Marie

AU - DEMANET, [No Value]

AU - Bredas, Jean-Luc

PY - 1977

Y1 - 1977

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.

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

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

M3 - Article

SN - 0009-2614

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 the model polymers

Abstract

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