CEO/semiempirical calculations of UV-visible spectra in conjugated molecules

S. Tretiak, A. Saxena, R. L. Martin, A. R. Bishop

Research output: Contribution to journalArticlepeer-review

32 Citations (Scopus)

Abstract

The collective electronic oscillators (CEO) approach based on the TDHF approximation is combined with INDO/S, MNDO, AM1, and PM3 semiempirical Hamiltonians. This technique is applied to compute and analyze the electronic structure of acceptor-substituted oligomers and conjugated polymers. Calculated excited-state energies and oscillator strengths agree well with the experimental data and with each other. In particular, the results using the Hamiltonians parameterized for ground-state calculations such as AM1 and PM3 agree well with the INDO/S results. In addition, a two-dimensional analysis of the corresponding transition density matrices provides an efficient way for tracing the origin of various optical transitions by identifying the underlying changes in charge densities and bond-orders.

Original languageEnglish
Pages (from-to)561-568
Number of pages8
JournalChemical Physics Letters
Volume331
Issue number5-6
DOIs
Publication statusPublished - 8 Dec 2000
Externally publishedYes

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