Theoretical investigation of the interactions of trimer structures formed by HNO₃ and HBr together with H₂O molecules

This research includes, the interactions of HNO₃…HBr and HBr…H₂O dimer and HNO₃…HBr…H₂O trimer structures were examined in order to understand the ionization and also solvation of HNO₃ on the ice surface at molecular level. The cooperativity effect of these trimer complexes was calculated and their structures were analyzed. The nonadditivity effect has been found to be larger in cyclic structures, and is significant for hydrogen bonded clusters. Tetramer complexes were analyzed to determine the behavior of large clusters. The present investigation focused on the characteristics, energies, infrared vibration frequencies, and topological features of the novel structures that emerged from the interplay between structures in distinct clusters and molecules of HNO₃, HBr, and H₂O.