Theoretical study of ScCO2+

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⁺(SINGLE BOND)OCO ³Δ state is bound by a charge-quadrupole interaction and has a binding energy of 13.9 kcal/mol. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 523–528, 1997