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Defects in doped polyacetylene: An ab initio infrared and Raman spectroscopy of solitons

✍ Scribed by Villar, H. O.; Dupuis, M.; Clementi, E.

Book ID
126240781
Publisher
American Institute of Physics
Year
1988
Tongue
English
Weight
435 KB
Volume
88
Category
Article
ISSN
0021-9606

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We have performed split valence ab initio Hartree-Fock calculations of the total binding energy, EB, of charged solitons to donor impurities in doped trans-polyacetylene. The total energy is calculated for a system with the soliton pinned to the impurity and for a system where the soliton is isolate