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→ - 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 language | English |
---|---|
Pages (from-to) | 523-528 |
Journal | International Journal of Quantum Chemistry |
Volume | 63 |
Issue number | 2 |
DOIs | |
Publication status | Published - 1 Jan 1997 |
Keywords
- Ab initio
- Co 2
- Density functional
- Transition metal