On the origin of a low-lying forbidden transition in polyenes and related molecules

Klaus J Schulten, M. Karplus

Research output: Contribution to journalArticle


It is demonstrated that the inclusion of double-excited configurations in semi-empirical and a priori calculations of polyenes leads to a significant alteration of the spectrum. In agreement with the recent experiment of Hudson and Kohler, a forbidden (1Ag) state appears below the strongly allowed (1Bu) state.

Original languageEnglish (US)
Pages (from-to)305-309
Number of pages5
JournalChemical Physics Letters
Issue number3
StatePublished - Jun 1 1972


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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