A theoretical simulation of the resonant Raman spectroscopy of the H2O center dot center dot center dot Cl-2 and H2O center dot center dot center dot Br-2 halogen-bonded complexes

摘要

The resonant Raman spectra of the H2O center dot center dot center dot Cl-2 and H2O center dot center dot center dot Br-2 halogen-bonded complexes have been studied in the framework of a 2-dimensional model previously used in the simulation of their UV-visible absorption spectra using time-dependent techniques. In addition to the vibrational progression along the dihalogen mode, a progression is observed along the intermolecular mode and its combination with the intramolecular one. The relative intensity of the inter to intramolecular vibrational progressions is about 15% for H2O center dot center dot center dot Cl-2 and 33% for H2O center dot center dot center dot Br-2. These results make resonant Raman spectra a potential tool for detecting the presence of halogen bonded complexes in condensed phase media such as clathrates and ice. (C) 2016 AIP Publishing LLC.