ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We have studied the effect of Hubbard interaction on solitonic excitations in the polymer trans-polyacetylene. These excitations are modeled using the Su, Schrieffer, and Heeger (SSH) Hamiltonian. Within this framework, we have calculated the full configuration interaction and restricted Hartree-Fock energies of solitonic excitations in trans-polyacetylene chains with 4-10 carbon atoms. These results are extrapolated to longer chains, and it is shown that the correlation energy for these chains approaches 3%. Thus, our calculations provide a justification, hitherto absent, of the accuracy of the Hartree-Fock calculations reported in the literature.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560280404
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