The electronic structures of cis-polyacetylene

The electronic structures of two possible forms of the so-called $\text{cis}$-skeletal polyacetylene ($\text{cis}$-polyacetylene) are investigated on the basis of the tight-binding LCAO-SCF-MO method under the CNDO/2 version. The analyses of the total energies per unit cell, the π bond orders and the interatomic interaction energies as to the both forms predict the $\text{cis}$-transoid backbone for the $\text{cis}$-polyacetylene. The examination of the patterns of particular molecular orbitals of the hypothetical $\text{cis}$-polymer with equal C-C bond lengths also supports the $\text{cis}$-transoid form.