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dc.contributor.author
Hernández, Federico Javier
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dc.contributor.author
Brice, Joseph T.
dc.contributor.author
Leavitt, Christopher M.
dc.contributor.author
Liang, Tao
dc.contributor.author
Raston, Paul L.
dc.contributor.author
Pino, Gustavo Ariel
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dc.contributor.author
Douberly, Gary E.
dc.date.available
2018-06-04T18:09:08Z
dc.date.issued
2015-11
dc.identifier.citation
Hernández, Federico Javier; Brice, Joseph T.; Leavitt, Christopher M.; Liang, Tao; Raston, Paul L.; et al.; Mid-infrared signatures of hydroxyl containing water clusters: Infrared laser Stark spectroscopy of OH–H2O and OH(D2O)n (n = 1-3); American Institute of Physics; Journal of Chemical Physics; 143; 164304; 11-2015; 1-13
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/47176
dc.description.abstract
Small water clusters containing a single hydroxyl radical are synthesized in liquid helium droplets. The OH–H2O and OH(D2O)n clusters (n = 1-3) are probed with infrared laser spectroscopy in the vicinity of the hydroxyl radical OH stretch vibration. Experimental band origins are qualitatively consistent with ab initio calculations of the global minimum structures; however, frequency shifts from isolated OH are significantly over-predicted by both B3LYP and MP2 methods. An effective Hamiltonian that accounts for partial quenching of electronic angular momentum is used to analyze Stark spectra of the OH–H2O and OH–D2O binary complexes, revealing a 3.70(5) D permanent electric dipole moment. Computations of the dipole moment are in good agreement with experiment when large-amplitude vibrational averaging is taken into account. Polarization spectroscopy is employed to characterize two vibrational bands assigned to OH(D2O)2, revealing two nearly isoenergetic cyclic isomers that differ in the orientation of the non-hydrogen-bonded deuterium atoms relative to the plane of the three oxygen atoms. The dipole moments for these clusters are determined to be approximately 2.5 and 1.8 D for “up-up” and “up-down” structures, respectively. Hydroxyl stretching bands of larger clusters containing three or more D2O molecules are observed shifted approximately 300 cm−1 to the red of the isolated OH radical. Pressure dependence studies and ab initio calculations imply the presence of multiple cyclic isomers of OH(D2O)3.
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
Oh Radical Complex
dc.subject
Ir Spectroscopy
dc.subject.classification
Astronomía
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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
Mid-infrared signatures of hydroxyl containing water clusters: Infrared laser Stark spectroscopy of OH–H2O and OH(D2O)n (n = 1-3)
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-05-04T21:41:35Z
dc.identifier.eissn
1089-7690
dc.journal.volume
143
dc.journal.number
164304
dc.journal.pagination
1-13
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Melville
dc.description.fil
Fil: Hernández, Federico Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. University of Georgia; Estados Unidos
dc.description.fil
Fil: Brice, Joseph T.. University of Georgia; Estados Unidos
dc.description.fil
Fil: Leavitt, Christopher M.. University of Georgia; Estados Unidos
dc.description.fil
Fil: Liang, Tao. University of Georgia; Estados Unidos
dc.description.fil
Fil: Raston, Paul L.. James Madison University. Department of Chemistry and Biochemistry; Estados Unidos
dc.description.fil
Fil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Douberly, Gary E.. University of Georgia; Estados Unidos
dc.journal.title
Journal of Chemical Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4933432
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4933432
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