Structures, vibrations and binding energies of K+ .CO and K+. No complexes

Abstract EN

High level of ab initio and DFT calculations were performed to simulate the potential energy surface of the K+⋅NO and K+⋅CO complexes, in which the geometries as well as the vibration frequencies of those complexes are determined at different orientations.

The binding energy and other thermodynamic quantities, such as ΔHo and ΔGo for those complexes were determined for the global, local and saddle point transition states and found to be in good agreement with the available experimental data.