Theoretical study of optical excitations of linear C4-

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Abstract

Photoelectron vertical excitations of the C4- linear cluster are determined using the first-order correlation orbital method and the coupled cluster method. Excitation energies for the calculated states of C4- are, respectively: 1.24 eV (2Σg+), 1.63 eV (2Σu+), 2.91 eV (2Πu), 3.45 eV (4Πu), 3.78 eV ((2) 2Πu) and 5.16 eV (2Φu). The first four excitations are below the electron ejection threshold of 3.75 eV, the fifth lies at the threshold, and the sixth is a metastable state.

Original languageEnglish (US)
Pages (from-to)387-394
Number of pages8
JournalChemical Physics
Volume156
Issue number3
DOIs
StatePublished - Oct 15 1991

ASJC Scopus subject areas

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

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