A Multiconfigurational Self-Consistent Field study of neutral, singly and doubly ionized C4H6, C6H8, C8H10, and C10H12 as model systems for polaron and bipolaron defects in polyacetylene has been carried out. In all computations a double zeta quality basis set was used. The post-Hartree-Fock computations were carried out in the complete active π subspace and the fully optimized structures are reported. Comparison with SCF results reveals that the inclusion of electron correlation attenuates the double bond/single bond alternancy in conjugated polyenes as well as the charge waves associated with the cations.
- All-trans conjugated polyenes
- Polaron- and bipolaron-like defects
- Polyenes, all trans conjugated
ASJC Scopus subject areas