ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
In the study reported here, unrestricted Hartree–Fock calculations were performed on the ground state and several soliton-like defect states of the model large polyene, trans-polyacetylene. The calculations included the use of the random phase approximation to obtain screened electron repulsion integrals and projection of the UHF eigenfunctions to obtain pure spin states. The trans-polyacetylene ground state geometry is characterized here by alternating double and single bonds with lengths of 1.456 and 1.369 A(ring), respectively. Calculations on model soliton-like defect states yielded functional forms for the bond alternation, spin density, and charge density defects which are consistent with the soliton model for trans-polyacetylene and are similar to those reported elsewhere. The average positive and average negative spin density on chains containing neutral kink defects are 0.045 and −0.011, respectively. These values are in fair agreement with the best experimental estimates of 0.06 and −0.02.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.454081
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