Ab initio Hartree-Fock (HF) band structures and crystal orbitals were calculated for polyethylene, for polytetrafluoroethylene, for polyparaphenylene and for the nucleotide base stacks. The HF results were corrected for correlation using the inverse Dyson equation in its diagonal approximation. The self energy was computed in the Moeller Plesset 2 (MP2) level taking into account also relaxation. The quasi particle energies, giving the correlation corrected band structures were iterated until selfconsistency. The band structures of the same periodic polymers were also computed using the density functional theory (DFT) in the form applied in Mintmire's program for periodic polymers. The resulting physically most interesting features (widths and positions of the valence-and conduction bands, respectively, ionization, potentials and electron affinities, the value of the fundamental gap) of the resulting band structures using the mentioned three different methods will be compared. Whenever experimental data are available they will be used for comparison.
|Number of pages||16|
|Journal||Advances in Quantum Chemistry|
|Publication status||Published - Jan 1 2001|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry