Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/71511
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | A quantum chemistry approach to energies, structures, and spectroscopy of doped helium clusters |
Autor: | Pérez de Tudela, Ricardo CSIC ORCID; López Durán, David; Lara Castells, María Pilar de CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Roncero, Octavio CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Gainturco, F.A.; Jellinek, J.; Villarreal, Pablo CSIC ORCID | Fecha de publicación: | 2012 | Editor: | American Institute of Physics | Citación: | AIP Conference Proceedings 1504: 240- 253 (2012) | Resumen: | Diffusion and path integral Monte Carlo methods are currently, and successfully, used to describe structures and binding energies of helium clusters doped with some impurity. For diatomic dopants, by considering the He atoms as >electrons> and the dopant as >nuclei> within a Hartree/Hartree-Fock framework, our group has developed a complementary tool which, in addition to the above mentioned properties, provides us with wave-functions. It allows to perform spectral simulations that can be compared with the experiment. This paper reviews the fundamental aspects of such quantumchemistry-like methodology in which, together with masses, Coulomb interactions are replaced by proper molecular ones. Extensions towards more accurate ab initio methodologies are outlined. Finally, the challenging scenario arising when the impurity is not immersed but attached to the nanodroplet, giving rise to an unusual >solar> system in which the planets no longer move around the dopant as a >sun>, is addressed. | URI: | http://hdl.handle.net/10261/71511 | DOI: | 10.1063/1.4771719 | Identificadores: | doi: 10.1063/1.4771719 issn: 0094-243X |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
403976.null | 235,67 kB | Unknown | Visualizar/Abrir |
CORE Recommender
Page view(s)
356
checked on 12-may-2024
Download(s)
243
checked on 12-may-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.