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
Ab initio Hartree–Fock approach to the study of polymers: Application to polyacetylenes
✍ Scribed by Roberto Dovesi
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 848 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0020-7608
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