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Study of ground and excited states of doped polyacetylene
Author(s) -
Das G. P.,
Dudis D. S.
Publication year - 1997
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/(sici)1097-461x(1997)65:5<651::aid-qua31>3.0.co;2-2
Subject(s) - polyacetylene , polyene , excited state , chemistry , basis set , ground state , ab initio , charge (physics) , configuration interaction , atom (system on chip) , doping , atomic physics , computational chemistry , molecular physics , physics , condensed matter physics , quantum mechanics , density functional theory , organic chemistry , computer science , embedded system
Both theoretical and experimental studies in the past have indicated that the charge transport in doped polyacetylene is due primarily to traveling charged solitary waves along the polymer chain backbone accompanied by hopping from one chain to another. The conductivity in this model is still determined by a band gap. The nature of the ground and excited states of the doped system, however, is not fully understood. Previous ab initio calculations, based on transoctatetraene simulating transpolyacetylene interacting with a single iodine atom and also a fairly low level of basis set, have pointed to the possibility that, while the calculations at the Hartree–Fock level puts the charge‐transfer state below the “covalent” state, the results are reversed when correlation is included. Apart from the basis‐set inadequacy and the small size of the polyene considered in this study, it is also true that, in solution, iodine exists only as polyiodide ions I 3 − , I 5 − , etc. In this work, we address some of the above deficiencies of the model. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 651–654, 1997