Abstract
The absorption and emission transition energies of poly(p-phenylene vinylene) (PPV) were studied using time-dependent density functional theory (TDDFT). In order to minimize the errors due to the calculations for oligomers, long chain models up to OPV30, and various equations for extrapolation to infinity were employed. From the extrapolation of calculated results for oligomers, the absorption and emission energies were estimated to be 2.44 and 2.16 eV respectively. The reliability of the TDDFT technique for investigating the electronic transitions of PPV was demonstrated.
Original language | English |
---|---|
Pages (from-to) | 609-611 |
Number of pages | 3 |
Journal | Journal of Chemical Physics |
Volume | 121 |
Issue number | 1 |
DOIs | |
State | Published - 1 Jul 2004 |