On the Bonding in Sc-CO2

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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.
Original languageEnglish
Pages (from-to)8567-8571
JournalJournal of Physical Chemistry
Issue number21
Publication statusPublished - 1 Jan 1995


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