MATRIX-BLOCK NEGATIVE-FACTOR-COUNTING TREATMENT OF ELECTRON CORRELATION IN LONG ALKANE CHAINS

Ab initio matrix-block negative-factor-counting calculations including electron correlation effects at the quasi-particle level have been pe rformed on long linear alkane chains. Explicit results are given for C 36H74, C72H146 and C600H1202. It was found that the band edges in the photoelectron spectra for the CC and CH regions are already converged for these oligomers. On the other hand, band-shape formation inside th e CH-region is not yet complete for C36H74 from the theoretical point of view.