Possible resonance structures for a neutral soliton on a polyacetylene chain.
Comparison of the difference of first two carbon-carbon bond lengths in polyenyl chains for various methods.
Possible biradical resonance structures for a small polyacetylene chain.
Visualization of the soliton defect from O2/6-31G* and B3LYP/6-31G* calculations as characterized by stabilized total atomistic Mulliken spin populations for C41H43.
The SOMO orbital containing the soliton in the O2 method for C41H43. Contour value is set to 0.02 .
Visualization of the soliton wave solved by the B3LYP method using stabilized total atomistic Mulliken spin populations for C41H43 together with the stabilized spin for the C61H63.
Visualization of the soliton wave using the stabilized isotropic hyperfine coupling constants on the individual hydrogens for C41H43.
Visualization of the soliton wave from geometric distortions for C41H43. This graph is created by subtracting the C-C bond length alternation from the maximal C-C bond length difference.
Visualization of the soliton wave by the O2 geometry and B3LYP electronic wavefunction using stabilized total atomistic Mulliken spin populations for C41H43.
Comparison of geometries for the allyl radical.
Calculated values for 〈S2〉. Deviations from 0.75 can be thought of as a measure of spin-contamination.
Mulliken spin population in a.u. of C9H11 for various methods. Carbons are numbered from outside to the center and the rest are omitted because of symmetry.
Comparison of the soliton FWHM widths and the spin ratio for C41H43 as calculated by a variety of methods, versus experiment.
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