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dc.contributor.author
Franklin Mergarejo, Ricardo
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dc.contributor.author
Rubayo Soneira, Jesús
dc.contributor.author
Halberstadt, Nadine
dc.contributor.author
Janda, Kenneth C.
dc.contributor.author
Apkarian, V. Ara
dc.date.available
2018-04-19T12:52:48Z
dc.date.issued
2016-01
dc.identifier.citation
Franklin Mergarejo, Ricardo; Rubayo Soneira, Jesús; Halberstadt, Nadine; Janda, Kenneth C.; Apkarian, V. Ara; A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexes; American Institute of Physics; Journal of Chemical Physics; 144; 5; 1-2016; 1-9; 054307
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/42586
dc.description.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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Resonant Raman Spectra
dc.subject
Quantum Time-Dependent Techniques
dc.subject
Spectroscopy
dc.subject.classification
Física Atómica, Molecular y Química
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexes
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-04-17T19:58:31Z
dc.journal.volume
144
dc.journal.number
5
dc.journal.pagination
1-9; 054307
dc.journal.pais
Estados Unidos
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dc.description.fil
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
dc.description.fil
Fil: Rubayo Soneira, Jesús. InSTEC; Cuba
dc.description.fil
Fil: Halberstadt, Nadine. Université Paris Sud; Francia. Centre National de la Recherche Scientifique; Francia
dc.description.fil
Fil: Janda, Kenneth C.. University of California at Irvine; Estados Unidos
dc.description.fil
Fil: Apkarian, V. Ara. University of California at Irvine; Estados Unidos
dc.journal.title
Journal of Chemical Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4940778
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4940778
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