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Isotope Effects in the Spectra of Hydrogen-Bonded Complexes. Calculation of Vibrational Absorption Spectra of (D2CO)2 and D2CO···DF Dimers and D2CO···(DF)2 and (D2CO)2·· ·DF Trimers
Russian version
DOI: 10.61011/EOS.2023.03.56194.4572-22
Bulychev. V. P. 1, Buturlimova M. V. 1, Tokhadze K. G. 1
1St. Petersburg State University, St. Petersburg, Russia
Email: v.bulychev@spbu.ru, m.buturlimova@spbu.ru, k.tokhadze@spbu.ru
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The frequencies and intensities for the vibrational bands of absorption spectra of hydrogen-bonded (D2CO)2 and D2CO·sDF dimers, two D2CO·s(DF)2 trimers and four (D2CO)2·sDF trimers are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Anharmonic values of spectral parameters were obtained using the vibrational second-order perturbation theory. The influence of hydrogen bonds on the spectral parameters was determined from comparison of the values calculated for monomers, dimers, and trimers in the same approximation. The data obtained were compared with the results of previous calculations of (H2CO)2 and H2CO·sHF dimers and H2CO·s(HF)2 and (H2CO)2·sHF trimers. It was shown that one D2CO·s(DF)2 trimer and two (D2CO)2·sDF trimers have significant binding energies and strong absorption bands, which makes them promising candidates for detection by spectroscopic methods. Keywords: hydrogen bond, calculations of the spectra of molecular complexes, anharmonic interactions, isotope effects. DOI: 10.61011/EOS.2023.03.56194.4572-22
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