An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2

Edmond P F Lee, John M. Dyke, Foo tim Chau, Wan Ki Chow, Kam Wah Mok

Research output: Journal article publicationJournal articleAcademic researchpeer-review

1 Citation (Scopus)

Abstract

RCCSD(T) calculations on low-lying singlet and triplet states of SbO2+, employing basis sets of up to aug-cc-pV5Z quality, give a linear over(X, ∼)1Σg+state with computed adiabatic and vertical ionization energies of 10.11 and 10.65 eV, respectively. CASSCF/MRCI calculations on low-lying quartet states of SbO2give the lowest quartet state, an over(a, ̃)4A1state, with a Teof 53.7 kcal mol-1(2.33 eV). Reliable ionization energies to the over(a, ̃)3B2and over(b, ̃)3A2states of SbO2+and vertical excitation energies from the over(X, ∼)2A1state of SbO2to low-lying doublet and quartet states have also been computed to assist future spectroscopic identification of SbO2.
Original languageEnglish
Pages (from-to)365-370
Number of pages6
JournalChemical Physics Letters
Volume429
Issue number4-6
DOIs
Publication statusPublished - 5 Oct 2006

ASJC Scopus subject areas

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

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