Correlation-corrected energy bands of polymers with large unit cell: Poly(para-phenylene) and poly(peri-naphthalene)

F. Bogár, W. Förner, E. Kapuy, J. Ladik

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The correlation-corrected band structures of quasi 1D poly(para-phenylene) (PPP) and poly(peri-naphthalene) (PPN) are presented, using the ab initio quasi-particle method based on the iterative solution of the inverse Dyson equation. A double zeta basis set is used with polarization functions for PPN and a double zeta basis is used for PPP.

Original languageEnglish
Pages (from-to)193-199
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume391
Issue number3
DOIs
Publication statusPublished - Mar 17 1997

Keywords

  • Correlation-corrected band
  • Energy band
  • Poly(para-phenylene)
  • Poly(peri-naphthalene)
  • Quasi particle

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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