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Theoretical study of ScCO2+ |
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| Authors: | Mariona Sodupe Vicen Branchadell Antonio Oliva Juan Bertran |
| Abstract: | 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 |
| Keywords: | transition metal CO2 ab initio density functional |