Electronic structure of metal-free porphine: A valence effective hamiltonian theoretical investigation

E. Ortí*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

We present a description of the valence electronic structure of the metal-free porphine macrocycle. The valence effective Hamiltonian (VEH) theoretical results are used to interpret in detail the gas-phase and solid-state UPS spectra of porphine. The overall agreement between theory and experiment is very good. It is found that Gouterman's four-orbital model is not applicable to phthalocyanine.

Original languageEnglish (US)
Pages (from-to)247-252
Number of pages6
JournalChemical Physics Letters
Volume164
Issue number2-3
DOIs
StatePublished - Dec 8 1989

ASJC Scopus subject areas

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

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