Mostrar el registro sencillo del ítem
dc.contributor.author
Randazzo, Juan Martin
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.contributor.author
Aguilar Navarro, Antonio
dc.date.available
2020-02-11T20:41:28Z
dc.date.issued
2018-08
dc.identifier.citation
Randazzo, Juan Martin; Aguilar Navarro, Antonio; Three-body molecular states of the LiH2+ system in the Born–Oppenheimer approximation; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 118; 15; 8-2018; 1-13
dc.identifier.issn
0020-7608
dc.identifier.uri
http://hdl.handle.net/11336/97229
dc.description.abstract
In this work, we present a quantum mechanical treatment of the three-body (Formula presented.) molecular system in the Born–Oppenheimer (BO) approximation, were the nuclei dynamics is evaluated over the potential energy surfaces (PES) induced by the electronic states. The PES corresponding to the two lowest electronic levels are the ones described by Martinazzo et al. (Chem. Phys. 2003, 287, 335), and are used to write the three-body Schrdinger equation of the three atomic system. We use the generalized Sturmian functions method to expand the wave functions in each (distinguishable) pair of relative coordinates or Jacobi pairs, and analyze the convergence differences between the series. A partial-wave decomposition of the potential is proposed to simplify the Hamiltonian matrix element calculation. Bound states are considered for the ground and first excited electronic PES, the spreading of energies after sudden electronic transitions studied, and the break-up probability induced by the sudden change of the PES evidenced.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
BORN–OPPENHEIMER
dc.subject
BOUND STATES
dc.subject
POTENTIAL ENERGY SURFACE
dc.subject
REACTIVE SCATTERING
dc.subject
STURMIAN FUNCTIONS
dc.subject.classification
Física Atómica, Molecular y Química
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
Ciencias Físicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.title
Three-body molecular states of the LiH2+ system in the Born–Oppenheimer approximation
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-10-15T17:31:00Z
dc.journal.volume
118
dc.journal.number
15
dc.journal.pagination
1-13
dc.journal.pais
Estados Unidos
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.description.fil
Fil: Randazzo, Juan Martin. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Aguilar Navarro, Antonio. Universidad de Barcelona. Institución Catalana de Recerca I Estudis Avancts. Departamento de Química Física; España
dc.journal.title
International Journal of Quantum Chemistry
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25611
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/qua.25611
Archivos asociados