Equilibrium nuclear configurations of three stable HCOOCH3∙∙∙(HF)2 trimers are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Anharmonic values of frequencies and intensities for infrared absorption bands are computed with the help of a second-order perturbation theory. The changes in the structural and spectral parameters upon formation of trimers are examined by comparing the results obtained for the trimers with analogous parameters of dimers and isolated molecules calculated earlier in the same approximation. Cooperativity of H-bonding effects in trimers and the correlations between the intramolecular and intermolecular charge transfer, the structural and spectral changes upon formation of trimers are analyzed. The frequency and intensity values are predicted for sufficiently strong absorption bands, which can be used to detect these trimers by spectroscopic methods. © 2024 Elsevier B.V.
Original languageEnglish
Article number112525
JournalChemical Physics
Volume589
DOIs
StatePublished - 15 Jan 2025

    Research areas

  • Anharmonic calculations, Hydrogen bond, Vibrational spectra, Methyl formate-hydrogen fluoride trimers, Molecular structure

ID: 127317225