Ab initio Hartree—Fock studies of the bi
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C. Fredriksson; S. Stafström
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Article
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1992
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Elsevier Science
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English
⚖ 361 KB
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