Theoretical analysis of the charge‐ordered state in a quasi‐one‐dimensional and a finite cyclic system with the Ab‐initio LCAO‐MO method

A calculation is made of finite cyclic systems, imitating infinite quasi‐one‐dimensional chains using the LCAO‐MO method. Electron correlation is taken into account by artificially reducing the degeneracy, this is equivalent to the introduction of an ordering parameter on atomic centres or chemical bonds. The mutual of the charge‐ordered and Peierls states is investigated. Especial attention is paid to systems with electron attraction on an atomic centre.