Equilibrium nuclear configurations of the planar formaldehyde homodimer (H2CO)2 and the
(H2CO)2…HF complex are determined in the MP2/6-311++G(3df, 3pd) approximation taking into account
the superposition error of basis sets of monomers. Harmonic values of the frequencies and intensities of fundamental
transitions between vibrational states of these hydrogen-bonded complexes were calculated using
the Gaussian 09 package of programs. Anharmonic values of the frequencies and intensities of the ν(H–F)
stretching vibration and several intermolecular vibrations in the (H2CO)2…HF trimer were obtained from
variational solutions of one-, two-, and three-dimensional vibrational Schrödinger equations. The
anharmonic influence of the C=O and hydrogen bond O…H–F stretching vibrations, as well as of librational
vibrations of monomers, on the spectral parameters of the strongest ν(H–F) absorption band of trimer was
studied.
DOI: 10.1134/S0030400X17060042