Matrix infrared spectroscopy and a theoretical investigation of SUO and US2

Lester Andrews, Xuefeng Wang, Binyong Liang, Fernando Ruipérez, Ivan Infante*, Adam D. Raw, James A. Ibers

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


US2 and SUO molecules have been prepared by laser ablation of the solid materials and reaction of the elements during condensation in solid argon, which give the same absorptions as earlier U atom reactions with sulfur vapor and sulfur dioxide. The antisymmetric stretching mode of US2 shifts from 438.7 cm-1 in solid argon to 442.3 cm-1 in solid neon, which shows that the same electronic state is trapped in both matrix environments. Density functional calculations find a bent (3B 2) ground state for the US2 molecule, and CASSCF/CASPT2 calculations reveal a multiconfigurational mixture of (5fI) 1(5fδ)1-type states, whereas the most stable state for UO2 is a linear structure of the (5fI)(7s) type. The bent triplet ground state SUO molecule exhibits similar multireference character with the U-O stretching mode at 857.1 cm-1 in solid argon. The linear SUO molecule computed at the CASPT2 level is only 2 kcal/mol above the bent structure. A detailed analysis of the bonding in US2 and SUO is provided and compared to the better known UO2 molecule.

Original languageEnglish (US)
Pages (from-to)4457-4463
Number of pages7
JournalEuropean Journal of Inorganic Chemistry
Issue number28
StatePublished - Oct 2011


  • Density functional calculations
  • Energy decomposition
  • Matrix isolation
  • Uranium

ASJC Scopus subject areas

  • Inorganic Chemistry


Dive into the research topics of 'Matrix infrared spectroscopy and a theoretical investigation of SUO and US2'. Together they form a unique fingerprint.

Cite this