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dc.contributor.author
Palma, Juliana Isabel
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dc.contributor.author
Manthe, Uwe
dc.date.available
2023-03-10T12:49:40Z
dc.date.issued
2012-07
dc.identifier.citation
Palma, Juliana Isabel; Manthe, Uwe; A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH 4; American Institute of Physics; Journal of Chemical Physics; 137; 12; 7-2012; 44306-44319
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/190158
dc.description.abstract
The low-resolution photodetachment spectrum of FCH 4- is studied in full dimensionality employing the multi-configurational time-dependent Hartree approach and potential energy surfaces recently developed by Bowman and co-workers. The computed spectrum qualitatively agrees with the low-resolution spectrum measured by Neumark and co-workers. It displays two peaks which can be assigned to different vibrational states of methane in the quasi-bound F·CH4 van der Waals complex. The first intense peak correlates to methane in its vibrational ground state while the second much smaller peak results from methane where one of the bending modes is excited. The present simulations consider only a single potential energy surface for the neutral FCH4 system and thus do not include spectral contributions arising from transitions to excited electronic states correlating to the F(2P) + CH4 asymptote. Considering the quantitative differences between the computed and the experimental spectra, one cannot decide whether beside the vibrational excitation of the methane fragment also electronic excitation of FCH4 contributes to the second peak in the experimental photodetachment spectrum.
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
Multidimensional Quantum Dynamics
dc.subject
Reaction dynamics
dc.subject
MCTDH
dc.subject
Photodetachment spectra
dc.subject.classification
Otras Ciencias Químicas
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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
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH 4
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-03-07T11:24:56Z
dc.journal.volume
137
dc.journal.number
12
dc.journal.pagination
44306-44319
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
New York
dc.description.fil
Fil: Palma, Juliana Isabel. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Manthe, Uwe. Universitat Bielefeld; Alemania
dc.journal.title
Journal of Chemical Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4737382
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