VALIDATION OF SELF-CONSISTENT HYBRID APPROACHES FOR THE STUDY OF TRANSITION-METAL COMPLEXES - NICO AND CUCO AS CASE-STUDIES

The structures, binding energies and harmonic force fields of NiCO and CuCO have been studied using extended basis sets with the recent B3LYP self-consistent hybrid method. Introduction of some Hartree-Fock exchange delivers a significant improvement over current density functionals, approaching the accuracy of the most refined post Hartree-Fock computations. CuCO has a bent equilibrium structure with a sizeable barrier to linearity (15 kJ mol(-1)), whereas NiCO is linear. After correction for basis set superposition errors, the binding energy of both species is in good agreement with experimental estimates.