Exchange, correlation, and band gaps in conjugated linear chains

J. M. André; J. L. Brédas; B. Thémans; L. Piela

doi:10.1002/qua.560230330

Exchange, correlation, and band gaps in conjugated linear chains

J. M. André^*, J. L. Brédas, B. Thémans, L. Piela

^*Corresponding author for this work

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

11 Scopus citations

Abstract

In the case of conjugated polyenic chains (polyacetylene), the relationships between the long‐ (or short‐) range nature of the restricted Hartree–Fock exchange interaction, the role of correlation effects, and the size of energy gaps are illustrated.

Original language	English (US)
Pages (from-to)	1065-1072
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	23
Issue number	3
DOIs	https://doi.org/10.1002/qua.560230330
State	Published - Mar 1983
Externally published	Yes

ASJC Scopus subject areas

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

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@article{db79ab2d13e5480b830c11fd05118f0a,

title = "Exchange, correlation, and band gaps in conjugated linear chains",

abstract = "In the case of conjugated polyenic chains (polyacetylene), the relationships between the long‐ (or short‐) range nature of the restricted Hartree–Fock exchange interaction, the role of correlation effects, and the size of energy gaps are illustrated.",

author = "Andr{\'e}, {J. M.} and Br{\'e}das, {J. L.} and B. Th{\'e}mans and L. Piela",

year = "1983",

month = mar,

doi = "10.1002/qua.560230330",

language = "English (US)",

volume = "23",

pages = "1065--1072",

journal = "International Journal of Quantum Chemistry",

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publisher = "John Wiley and Sons Inc.",

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T1 - Exchange, correlation, and band gaps in conjugated linear chains

AU - André, J. M.

AU - Brédas, J. L.

AU - Thémans, B.

AU - Piela, L.

PY - 1983/3

Y1 - 1983/3

N2 - In the case of conjugated polyenic chains (polyacetylene), the relationships between the long‐ (or short‐) range nature of the restricted Hartree–Fock exchange interaction, the role of correlation effects, and the size of energy gaps are illustrated.

AB - In the case of conjugated polyenic chains (polyacetylene), the relationships between the long‐ (or short‐) range nature of the restricted Hartree–Fock exchange interaction, the role of correlation effects, and the size of energy gaps are illustrated.

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U2 - 10.1002/qua.560230330

DO - 10.1002/qua.560230330

M3 - Article

AN - SCOPUS:1442339698

SN - 0020-7608

VL - 23

SP - 1065

EP - 1072

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 3

ER -

Exchange, correlation, and band gaps in conjugated linear chains

Abstract

ASJC Scopus subject areas

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