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Exchange, correlation, and band gaps in conjugated linear chains
Author(s) -
André J. M.,
Brédas J. L.,
Thémans B.,
Piela L.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230330
Subject(s) - polyacetylene , conjugated system , band gap , range (aeronautics) , linear correlation , chemistry , computational chemistry , chemical physics , exchange interaction , electronic correlation , molecular physics , physics , materials science , condensed matter physics , organic chemistry , mathematics , polymer , molecule , statistics , ferromagnetism , composite material
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.