Analysis of the bond energy of ScCO

In this paper, the self-consistent-field (SCF) and correlated bond energies in ScCO were examined. At the SCF level, the bond energy was determined to consist primarily of the s→d promotion energy of the metal, the CO distortion energy, and the SCF interaction energy which is the combined effect of the σ and π interactions. Corrections to the SCF bond energy to obtain the correlated bond energy of the complex were determined to be mainly the dispersion energy of the complex, the correlation corrections to the SCF CO distortion energy, and the correlation and relativistic corrections to the SCF scandium promotion energy.