The structure, binding energies, and vibrational frequencies have been determined for the ground and low-lying excited states of ScCO2 in different coordination modes. Calculations have been performed using ab initio theoretical treatments that include electron correlation and methods based on the density functional approach. The η2-C,O coordination in the 2A′ state and the η2-C,O coordination in the 2A′ state are the most stable ones, and they are almost degenerate in energy. The η1-O mode lies 19 kcal/mol higher in energy, and the η1-C coordination mode is found to be a transition state on the potential energy surface. The computed dissociation energy of ScCO2 is 17 kcal/mol. © 1995 American Chemical Society.
|Journal||Journal of Physical Chemistry|
|Publication status||Published - 1 Jan 1995|