Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/89812
COMPARTIR / EXPORTAR:
SHARE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Modeling slow sequential dissociation dynamics processes with wave packet methods: Application to Cl_2-He_2 vibrational predissociation |
Autor: | García Vela, Alberto CSIC ORCID | Fecha de publicación: | 10-jul-2011 | Editor: | Universidad Complutense de Madrid | Citación: | The Madrid Conference on Femtochemistry, FEMTO 10 | Resumen: | The vibrational predissociation dynamics of Cl2(B,v’)-He2 is studied using a full dimensional wave packet method (including six fully coupled degrees of freedom) for the initial vibrational excitations v’=8,10-13. The aim is to investigate the effect of increasing both the grid size in the dissociative coordinates and the propagation time, on the convergence of observable magnitudes like predissociation lifetimes and Cl2 product vibrational and rotational distributions. In particular, previous full dimensional simulations [1] showed that the calculated Cl2(B,vf=v’-1) product vibrational populations were substantially overestimated while the Cl2(B,vf=v’-2, v’-3) populations were correspondingly underestimated, due to an artifact caused by the absorbing boundary conditions imposed on the wave packet at the edges of the grid. Comparison with available experimental data [2,3] is carried out in order to assess convergence of the calculated magnitudes. | Descripción: | 10th Edition of the Femtochemistry Conference, Frontiers of Ultrafast Phenomena in Chemistry, Physics and Biology, Madrid, Spain, July 10-15 2011 | URI: | http://hdl.handle.net/10261/89812 |
Aparece en las colecciones: | (CFMAC-IFF) Comunicaciones congresos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
AGVela.pptx | 1,06 MB | Microsoft Powerpoint XML | Visualizar/Abrir |
CORE Recommender
Page view(s)
188
checked on 28-mar-2024
Download(s)
59
checked on 28-mar-2024
Google ScholarTM
Check
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.