<i>A</i> <i>p</i> <i>r</i> <i>i</i> <i>o</i> <i>r</i> <i>i</i> electronic structure calculations on highly conducting polymers. I. Hartree–Fock studies on <i>c</i> <i>i</i> <i>s</i>- and <i>t</i> <i>r</i> <i>a</i> <i>n</i> <i>s</i>-polyacetylenes (polyenes)
1980en
ABI
Abstract
Results of a priori Hartree–Fock electronic structure calculations on five different polyacetylene models are reported. All significant matrix elements of the one- and two-electron interactions (including the correct and nonlocal exchange) were exactly calculated for a region of ∼120 CH units until every relevant physical property of the polyacetylenes properly converged. The alternating structures are found to be energetically favorable for both the trans- and cis-isomer in this work, the most stable model being the cis-transoid one. Various one- and many-electron properties as well as the possibilities to obtain reasonably localized Wannier functions for polyacetylenes are discussed.
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