Electronically excited rubidium atom in a helium cluster or film
In: QFC09, Quantum Fluid Clusters QFC09, Quantum Fluid Clusters, May 2009, Dresde, Germany Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2008, 129 (18), pp.184308. ⟨10.1063/1.3009279⟩ Journal of Chemical Physics, 2008, 129 (18), pp.184308. ⟨10.1063/1.3009279⟩; (2009)
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International audience; We present theoretical studies of helium droplets and films doped with one electronically excited rubidium atom Rb( *) ((2)P). Diffusion and path integral Monte Carlo approaches are used to investigate the energetics and the structure of clusters containing up to 14 helium atoms. The surface of large clusters is approximated by a helium film. The nonpair additive potential energy surface is modeled using a diatomic in molecule scheme. Calculations show that the stable structure of Rb( *)He(n) consists of a seven helium atom ring centered at the rubidium, surrounded by a tirelike second solvation shell. A very different structure is obtained when performing a "vertical Monte Carlo transition." In this approach, a path integral Monte Carlo equilibration starts from the stable configuration of a rubidium atom in the electronic ground state adsorbed to the helium surface after switching to the electronically excited surface. In this case, Rb( *)He(n) relaxes to a weakly bound metastable state in which Rb( *) sits in a shallow dimple. The interpretation of the results is consistent with the recent experimental observations [G. Aubock et al., Phys. Rev. Lett. 101, 035301 (2008)].
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Electronically excited rubidium atom in a helium cluster or film
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Autor/in / Beteiligte Person: | Viel, Alexandra ; Zillich, Robert E. ; Leino, Markku ; Destouches, Dorothée ; Blanc - Reaction dynamics inside helium droplets - - DYNHELIUM2008 - ANR-08-BLAN-0146 - BLANC -, VALID ; Institut de Physique de Rennes (IPR) ; Université de Rennes 1 (UR1) ; Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS) ; SIMPA ; Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS)-Université de Rennes 1 (UR1) ; Institut für Theoretische Physik ; Johannes Kepler Universität Linz (JKU) ; CREATE Project '4023 HELIUM' ; ANR-08-BLAN-0146,DYNHELIUM,Reaction dynamics inside helium droplets(2008) ; Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS) ; Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS)-Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS) ; CREATE project '4023 HELIUM' ; Egide via the Amadeus/Amadée PHC program No. 17283PE/FR142008 |
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Quelle: | QFC09, Quantum Fluid Clusters QFC09, Quantum Fluid Clusters, May 2009, Dresde, Germany Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2008, 129 (18), pp.184308. ⟨10.1063/1.3009279⟩ Journal of Chemical Physics, 2008, 129 (18), pp.184308. ⟨10.1063/1.3009279⟩; (2009) |
Veröffentlichung: | HAL CCSD, 2009 |
Medientyp: | unknown |
ISSN: | 0021-9606 (print) ; 1089-7690 (print) |
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