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dc.contributor.author
Wodraszka, Robert
dc.contributor.author
Palma, Juliana Isabel
dc.contributor.author
Manthe, Uwe
dc.date.available
2023-02-27T17:06:19Z
dc.date.issued
2012-06
dc.identifier.citation
Wodraszka, Robert; Palma, Juliana Isabel; Manthe, Uwe; Vibrational dynamics of the FCH4(-) complex; American Chemical Society; Journal of Physical Chemistry A; 116; 46; 6-2012; 11249-11259
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/189007
dc.description.abstract
Motivated by recent photodetachment experiments studying resonance structures in the transition-state region of the F + CH4 → HF + CH3 reaction, the vibrational dynamics of the precursor complex CH4•F- is investigated. Delocalized vibrational eigenstates of CH4•F- are computed in full dimensionality employing the multiconfigurational time-dependent Hartree (MCTDH) approach and a recently developed iterative diagonalization approach for general multiwell systems. Different types of stereographic coordinates are used, and a corresponding general N-body kinetic energy operator is given. The calculated tunneling splittings of the ground and the lower vibrational excited states of the CH4•F- complex do not significantly exceed 1 cm-1. Comparing the converged MCTDH results for localized vibrational excitations with existing results obtained by normal-mode-based (truncated) vibrational configuration interaction calculations, significantly lower frequencies are found for excitations in the intermolecular modes.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
MCTDH
dc.subject
Multidymensional quantum dynamics
dc.subject
Vibrational spectrum
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Vibrational dynamics of the FCH4(-) complex
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-02-26T15:31:42Z
dc.journal.volume
116
dc.journal.number
46
dc.journal.pagination
11249-11259
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Wodraszka, Robert. Universitat Bielefeld; Alemania
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 Physical Chemistry A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp3052642
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp3052642
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