Theoretical study of ScCO<inf>2</inf><sup>+</sup>

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The structure, binding energy, and vibrational frequencies have been determined for ScCO2+. The inserted OSc+CO structure in the 1A' state is the most stable isomer and lies 43.2 kcal/mol below the ground-state Sc+ + CO2 asymptote. The linear η1-O Sc→ - OCO3Δ state is bound by a charge-quadrupole interaction and has a binding energy of 13.9 kod/mol. © 1997 John Wiley & Sons, Inc. Int. J Quant Chem.
Original languageEnglish
Pages (from-to)523-528
JournalInternational Journal of Quantum Chemistry
Issue number2
Publication statusPublished - 1 Jan 1997


  • Ab initio
  • Co 2
  • Density functional
  • Transition metal

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