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dc.contributor.author
Ellerbrock, Roman
dc.contributor.author
Manthe, Uwe
dc.contributor.author
Palma, Juliana Isabel
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dc.date.available
2022-04-08T17:22:56Z
dc.date.issued
2019-07-30
dc.identifier.citation
Ellerbrock, Roman; Manthe, Uwe; Palma, Juliana Isabel; A quasi-classical evaluation of the J -Shifting approximation for the reactive cross sections of F + CHD 3 and F + CH 4; American Chemical Society; Journal of Physical Chemistry A; 123; 33; 30-7-2019; 7237-7245
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/154792
dc.description.abstract
We evaluated the accuracy of the J-shifting approximation to estimate reactant state-selected cross sections for the F+CH4 → HF+CH3 and F+CHD3 → HF +CD3/DF+CHD2 reactions. In particular, we analyzed how the rotational state of methane influences the quality of the approximation. The systems were considered in full dimensionality. Since full-quantum scattering calculations are still unfeasible for these reactions, we employed quasi-classical trajectories (QCT) to calculate the cross sections. The characteristics of the Born−Oppenheimer potential energy surface of these reactions pose a great challenge to the assumptions of the J-shifting approach. In spite of this, we found that it performs well for both reactions if the methane molecule is in the rotational ground state. However, when methane is rotationally excited, the approach affords good results for the F+CH4 system but clearly fails for F+CHD3. The reasons for this failure will be discussed, and a simple procedure to recover good estimators for the cross sections from J = 0 calculations will be introduced.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
REACTION DYNAMICS
dc.subject
J-SHIFTING
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 quasi-classical evaluation of the J -Shifting approximation for the reactive cross sections of F + CHD 3 and F + CH 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
2022-04-06T16:03:14Z
dc.identifier.eissn
1520-5215
dc.journal.volume
123
dc.journal.number
33
dc.journal.pagination
7237-7245
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Ellerbrock, Roman. Universitat Bielefeld; Alemania
dc.description.fil
Fil: Manthe, Uwe. 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.journal.title
Journal of Physical Chemistry A
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.jpca.9b06060
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpca.9b06060
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