CORRELATION-CORRECTED ENERGY-BANDS OF POLYMERS WITH LARGE UNIT-CELL -POLY(PARA-PHENYLENE) AND POLY(PERI-NAPHTHALENE)

Authors
BOGAR F FORNER W KAPUY E LADIK J
Citation
F. Bogar et al., CORRELATION-CORRECTED ENERGY-BANDS OF POLYMERS WITH LARGE UNIT-CELL -POLY(PARA-PHENYLENE) AND POLY(PERI-NAPHTHALENE), Journal of molecular structure. Theochem, 391(3), 1997, pp. 193-199
Citations number
38
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
391
Issue
3
Year of publication
1997
Pages
193 - 199
Database
ISI
SICI code
0166-1280(1997)391:3<193:CEOPWL>2.0.ZU;2-1
Abstract
The correlation-corrected band structures of quasi 1D poly(para-phenyl ene) (PPP) and poly(peri-naphthalene) (PPN) are presented, using the a b initio quasi-particle method based on the iterative solution of the inverse Dyson equation. A double zeta basis set is used with polarizat ion functions for PPN and a double zeta basis is used for PPP.