Linear and nonlinear optical response of polyenes: A density matrix renormalization group study

Z. Shuai*, J. L. Brédas, A. Saxena, A. R. Bishop

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

Using a symmetry adapted density matrix renormalization group (DMRG) formulation, we have calculated various optical spectra, including linear absorption, electroabsorption, third-harmonic generation, and two-photon absorption, for a series of linear polyene molecules (up to 40 carbon sites) modeled by an extended Hubbard-Peierls Hamiltonian within the intermediate correlation regime. The theoretical two-photon absorption spectrum for trans-octatetraene is in good agreement with experiment. By comparing the experimental linear absorption spectra and theoretical higher Ag state energies, it is suggested that the so-called cis-band actually corresponds to the threshold of the mAg band.

Original languageEnglish (US)
Pages (from-to)2549-2555
Number of pages7
JournalJournal of Chemical Physics
Volume109
Issue number6
DOIs
StatePublished - 1998
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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