Density functional studies of hydrogen-bonded systems: II. Solvation of the H2O–CO complex by a nonpolar solvent Original Research Article

A dielectric continuum approach (SCIPCM) in the framework of density functional theory has been applied to study the structures, energetics and vibrational spectra of hydrogen-bonded H2O–CO and H2O–OC complexes in a non-polar solvent. The dielectric constants for Ar (1.63), Kr (1.83) and Xe (2.19) were used in order to mimic the low-temperature matrix isolation experiments. We have found that calculations which include a dielectric reaction field around the complexes are able to reproduce the experimentally observed spectral changes. The correction of the calculated interaction energy for the basis set superposition error is discussed in the framework of the self-consistent reaction field approach.