title: A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexes.
abstract: The resonant Raman 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 resonant Raman spectra a potential tool for detecting the presence of halogen bonded complexes in condensed phase media such as clathrates and ice.
authors: Université de Toulouse, UPS, Laboratoire Collisions Agrégats Réactivité, IRSAMC, F-31062 Toulouse, France.
authors: Ricardo
authors: R
authors: Franklin-Mergarejo
authors: InSTEC, Quinta de los Molinos, Ave. Salvador Allende y Luaces, Plaza, Ciudad Habana, Cuba.
authors: Jesús
authors: J
authors: Rubayo-Soneira
authors: Université de Toulouse, UPS, Laboratoire Collisions Agrégats Réactivité, IRSAMC, F-31062 Toulouse, France.
authors: Nadine
authors: N
authors: Halberstadt
authors: Department of Chemistry, University of California, Irvine, Irvine, California 92697-2025, USA.
authors: Kenneth C
authors: KC
authors: Janda
authors: Department of Chemistry, University of California, Irvine, Irvine, California 92697-2025, USA.
authors: V Ara
authors: VA
authors: Apkarian