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Published in

American Institute of Physics, The Journal of Chemical Physics, 5(144), p. 054307

DOI: 10.1063/1.4940778

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A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexe

This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

The resonantRaman spectra of the H2O⋯Cl2 and H2O⋯Br2 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⋯Cl2 and 33% for H2O⋯Br2. These results make resonantRaman spectra a potential tool for detecting the presence of halogen bonded complexes in condensed phase media such as clathrates and ice.