ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 I3-, I5-, 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
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
