Time-dependent density-functional calculations of S0-S 1 transition energies of poly(p-phenylene vinylene)

Young Kyu Han, Sang Uck Lee

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

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 languageEnglish
Pages (from-to)609-611
Number of pages3
JournalJournal of Chemical Physics
Volume121
Issue number1
DOIs
StatePublished - 1 Jul 2004

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