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dc.contributor.author
Lara Moreno, Miguel
dc.contributor.author
Negrín Yuvero, Lázaro Hassiel
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dc.contributor.author
Rojas Lorenzo, German
dc.contributor.author
McCaffrey, John G.
dc.date.available
2023-12-07T15:04:56Z
dc.date.issued
2023-06
dc.identifier.citation
Lara Moreno, Miguel; Negrín Yuvero, Lázaro Hassiel; Rojas Lorenzo, German; McCaffrey, John G.; Dynamics of Electronically Excited Metal Atoms (Zn and Cd) in Rare Gas Matrices: Simulation of Multiple-band Emission using Molecular Dynamics with Quantum Transitions; Wiley VCH Verlag; Chemphyschem; 24; 12; 6-2023; 1-9
dc.identifier.issn
1439-4235
dc.identifier.uri
http://hdl.handle.net/11336/219674
dc.description.abstract
Molecular dynamics with quantum transitions approach is employed to simulate the spectroscopic characteristics of the 1P1↔1S0 transitions in atomic zinc and cadmium in order to gain insight into the excited state behavior of these atoms isolated in solid rare gases neon, argon, and krypton. The absorption and emission spectra are simulated. Non-radiative processes play a fundamental role in the transfer of population among the three electronic states initially accessed in absorption. Three distinct relaxation pathways were identified. Two of these are related to the dynamical modes described in previous works [McCaffrey and Kerins, J. Chem. Phys. 106, 7885 (1997); Kerins and McCaffrey, J. Chem. Phys. 109, 3131 (1998)] in which the system evolves to form a square planar configuration around the metal atom. The third distinct pathway involves motion on a hexagonal close packed plane. The temperature dependence of complex formation was also determined for the three relaxation pathways.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley VCH Verlag
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
EXCIPLEX FORMATION
dc.subject
EXCITATION SPECTRA
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MATRIX ISOLATION
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MOLECULAR DYNAMICS
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RELAXATION PATH
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Dynamics of Electronically Excited Metal Atoms (Zn and Cd) in Rare Gas Matrices: Simulation of Multiple-band Emission using Molecular Dynamics with Quantum Transitions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-12-05T15:01:24Z
dc.journal.volume
24
dc.journal.number
12
dc.journal.pagination
1-9
dc.journal.pais
Alemania
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dc.journal.ciudad
Weinheim
dc.description.fil
Fil: Lara Moreno, Miguel. Centre National de la Recherche Scientifique; Francia
dc.description.fil
Fil: Negrín Yuvero, Lázaro Hassiel. Universidad Nacional de Quilmes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Rojas Lorenzo, German. Universidad de La Habana; Cuba
dc.description.fil
Fil: McCaffrey, John G.. National University of Ireland Galway; Irlanda
dc.journal.title
Chemphyschem
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/cphc.202300046
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