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

Franklin Mergarejo, Ricardo et al · American Institute of Physics · 2016

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Author / responsible party
Franklin Mergarejo, Ricardo et al
Publisher
American Institute of Physics
Year
2016
ISSN
0021-9606
ISSN
0021-9606
Language
English

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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. Fil: Franklin Mergarejo, Ricardo. Université Paris Sud; Francia. Centre National de la Recherche Scientifique; Francia. InSTEC; Cuba. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: Rubayo Soneira, Jesús. InSTEC; Cuba

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APA 7

Franklin Mergarejo, R. E. A. (2016). A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexes. http://hdl.handle.net/11336/42586

MLA

Franklin Mergarejo, Ricardo et al. "A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexes." 2016. http://hdl.handle.net/11336/42586.

Chicago

Franklin Mergarejo, Ricardo et al. 2016. "A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexes.". http://hdl.handle.net/11336/42586.

Harvard

Franklin Mergarejo, R. E. A. 2016, A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexes, American Institute of Physics, available at: http://hdl.handle.net/11336/42586 [Accessed 8 Aug. 2026].

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Title
A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexes
Author / contributors
Franklin Mergarejo, Ricardo et al
Publisher
American Institute of Physics
Publication year
2016
ISSN
0021-9606
ISSN
0021-9606
Language
English

Subjects

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RESONANT RAMAN SPECTRA; QUANTUM TIME-DEPENDENT TECHNIQUES; SPECTROSCOPY; https://purl.org/becyt/ford/1.3; https://purl.org/becyt/ford/1
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