Weakly interacting molecular clusters of CO with H2O, SO2, and NO+

Intermolecular interactions in three dimers, CO center dot center dot center dot H2O, CO center dot center dot center dot SO2, and CO center dot center dot center dot NO+, were studied at the CCSD(T) level of theory, using a series of the augmented correlation consistent polarised basis sets. Interaction energy and its components as well as vibrational spectra for local minima were computed using both harmonic and anharmonic approximations. While CO center dot center dot center dot H2O and CO center dot center dot center dot SO2 are weakly bound with the binding energies -7.4 and -6.4 kJ/mol, CO center dot center dot center dot NO+ is much more stable with the binding energy of -32.8 kJ/mol corresponding to Delta G = -4.7 kJ/mol at 254K.