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dc.contributor.author
Freixas Lemus, Victor Manuel  
dc.contributor.author
Martinez Mesa, Aliezer  
dc.contributor.author
Uranga Piña, Llinersy  
dc.date.available
2019-10-11T18:45:12Z  
dc.date.issued
2016-04  
dc.identifier.citation
Freixas Lemus, Victor Manuel; Martinez Mesa, Aliezer; Uranga Piña, Llinersy; Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case; American Chemical Society; Journal of Physical Chemistry A; 120; 13; 4-2016; 2059-2069  
dc.identifier.issn
1089-5639  
dc.identifier.uri
http://hdl.handle.net/11336/85751  
dc.description.abstract
We investigate the reactive dynamics of the triatomic system F + HCl → HF + Cl for total angular momentum equal zero and for different low-lying rovibrational states of the diatomic molecule. For each of the initial vibrational quantum numbers, the time evolution of the atom-diatom collision process is investigated for a wide range of impact angles and collision energies. To this purpose, the Quasi-Classical Trajectories (QCT) method was implemented in a hyperspherical configuration space. The Hamilton equations of motion are solved numerically in an intermediate effective Cartesian space to exploit the relative simplicity of this intermediate representation. Interatomic interactions are described by a London-Eyring-Polanyi-Sato potential energy surface, specifically developed for the title reaction, and the results of the QCT simulations are discussed in terms of the time-evolution of the hyperangles. The analysis of the collision dynamics using symmetric hyperspherical coordinates provides, in addition to the description in terms of a natural reaction coordinate (the hyperradius), a more striking representation of the exchange dynamics, in terms of the time-dependent probability distribution along the kinematic rotation hyperangle, and a precise distinction between direct and indirect mechanisms of the reaction.  
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
Dinámica molecular  
dc.subject
Coordenadas hipersféricas  
dc.subject.classification
Física Atómica, Molecular y Química  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-10-08T12:07:27Z  
dc.journal.volume
120  
dc.journal.number
13  
dc.journal.pagination
2059-2069  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Freixas Lemus, Victor Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; Cuba  
dc.description.fil
Fil: Martinez Mesa, Aliezer. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; Cuba  
dc.description.fil
Fil: Uranga Piña, Llinersy. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; Cuba  
dc.journal.title
Journal of Physical Chemistry A  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1021/acs.jpca.5b11525  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpca.5b11525