Mostrar el registro sencillo del ítem

dc.contributor.author
Randazzo, Juan Martin  
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  
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  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
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  
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  
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