Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals
Michael J. G. Peach, Erik I. Tellgren, Paweł Sałek, Trygve Helgaker, David J. Tozer, J. Phys. Chem. A, 111, 11930–11935, 2007.
In the first of our collaborations with Prof Trygve Helgaker, while he was on Sabbatical leave in Durham from the University of Oslo, we applied CAM-B3LYP to investigate structural and electronic properties in oligomers.
This paper derived from observations by Jacquemin and co-workers that suggested the BHHLYP functional was often preferable to B3LYP for the evaluation of bond-length alternation (BLA) parameters in oligomeric species. We showed that the CAM-B3LYP functional was able to simultaneously achieve excellent BLA parameters, and excitation energies, across a series of polyacetylene and polyyne oligomers. We also developed an approach for extrapolating excitation energies based on HO–LU orbital energy gaps.
Further information, including details of subsequent work in this area, can be found on research page. For the abstract, and access to the full text, see below.