Abstract
Intermolecular interactions in three dimers, CO···H2O, CO···SO2, and CO···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···H2O and CO···SO2 are weakly bound with the binding energies −7.4 and −6.4 kJ/mol, CO···NO+ is much more stable with the binding energy of −32.8 kJ/mol corresponding to ΔG = −4.7 kJ/mol at 254 K.
Acknowledgements
The support of COST Action CM1002 ‘COnvergent Distributed Environment for Computational Spectroscopy (CODECS)’ is acknowledged.