Abstract
The frequencies and intensities for the vibrational bands of absorption spectra of hydrogen-bonded (D2CO)2 and D2CO∙∙∙DF dimers, two D2CO∙∙∙(DF)2 trimers and four (D2CO)2∙∙∙DF 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∙∙∙HF dimers and H2CO∙∙∙(HF)2 and (H2CO)2∙∙∙HF trimers. It was shown that one D2CO∙∙∙(DF)2 trimer and two (D2CO)2∙∙∙DF trimers have significant binding energies and strong absorption bands, which makes them promising candidates for detection by spectroscopic methods.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
