Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/72369
COMPARTIR / EXPORTAR:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE

Invitar a revisión por pares abierta
Título

Photofragmentation of the Ne⋅⋅⋅ICl complex: A three‐dimensional quantum mechanical study

AutorRoncero, Octavio CSIC ORCID ; Beswick J. Alberto; Halberstadt, Nadine; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID
Fecha de publicación15-mar-1990
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 92(6): 3348- 3358 (1990)
ResumenConverged three-dimensional quantum mechanical calculations for photofragmentation of the Ne··ICl van der Waals molecule in the energy region of the electronically excited B(3Π0+) state of ICl are presented and compared with experiments. Lifetimes and final state distributions for the ICl fragments were determined for vibrational predissociation from the lowest van der Waals level in the B(v′ = 2) channel. Good agreement between theory and experiment was achieved using a sum of atom-atom pairwise potentials. This potential energy surface predicts the equilibrium geometry of the complex to be bent at 140° with the Ne atom towards the Cl end of ICl. The diabatic vibrational golden rule (DVGR) approximation, as well as the rotational infinite order sudden approximation (RIOSA), have been tested again the full 3D calculations. Analysis of the quasibound wave function reveals that the highly inverted rotational distribution of the ICl fragments observed in the experiment, is not due to zero-point bending motion. It is more likely to be due to a rotational rainbow effect enhanced by the favorable initial geometry of the complex. The effect of the excitation of the bending van der Waals mode in the complex has also been studied. As compared with the lowest level, a longer lifetime and a different rotational distribution of the fragments is predicted. The results presented in this work not only elucidates many dynamical aspects of vibrational predissociation for the Ne⋯ICl complex, but also provide benchmark data for the study of other theoretical methods and approximations. © 1990 American Institute of Physics.
Versión del editorhttp://doi.org/10.1063/1.458578
URIhttp://hdl.handle.net/10261/72369
DOI10.1063/1.458578
Identificadoresissn: 0021-9606
Aparece en las colecciones: (CFMAC-IEM) Artículos




Ficheros en este ítem:
Fichero Descripción Tamaño Formato
Roncero.pdf1,09 MBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo

CORE Recommender

SCOPUSTM   
Citations

94
checked on 17-mar-2024

WEB OF SCIENCETM
Citations

99
checked on 20-feb-2024

Page view(s)

348
checked on 28-mar-2024

Download(s)

307
checked on 28-mar-2024

Google ScholarTM

Check

Altmetric

Altmetric


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.