Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2

Attila Kovács, Ivan Infante, Laura Gagliardi

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Abstract

The electronic spectra of neutral PaO and PaO2 and their mono- (PaO+, PaO2 +) and dications (PaO2+, PaO2 2+) were studied by performing multiconfigurational quantum chemical calculations at the CASSCF/CASPT2 level of theory taking into account spin-orbit coupling. Including the protactinium 7s, 6d, and 5f orbitals as well as selected orbitals of oxygen in the active space, the vertical excitation energies at the ground-state geometries have been computed up to ca. 36,000 cm-1. The gas-phase electronic spectra at 298 and 3,000 K were evaluated on the basis of the computed oscillator strengths.

Original languageEnglish (US)
Pages (from-to)917-925
Number of pages9
JournalStructural Chemistry
Volume24
Issue number3
DOIs
StatePublished - Jun 1 2013

Keywords

  • CASPT2 calculations
  • Electronic spectra
  • PaO
  • PaO
  • Vertical excitations

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