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Spin-polarized Rb 2 interacting with bosonic He atoms: Potential energy surface and quantum structures of small clusters

AuthorsRodríguez-Cantano, Rocío CSIC; López Durán, David; González-Lezana, Tomás CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Yurtsever, Ersin; Gianturco, Franco Antonio
Issue Date2-Feb-2012
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 116: 2394- 2404 (2012)
AbstractA new full-dimension potential energy surface of the three-body He-Rb 2( 3Σu +) complex and a quantum study of small ( 4He) N-Rb 2( 3Σu +) clusters, 1 ≤ N ≤ 4, are presented. We have accurately fitted the ab initio points of the interaction to an analytical form and addressed the dopant's vibration, which is found to be negligible. A Variational approach and a Diffusion Monte Carlo technique have been applied to yield energy and geometric properties of the selected species. Our quantum structure calculations show a transition in the arrangements of the helium atoms from N = 2, where they tend to be separated across the diatomic bond, to N = 4, in which a closer packing of the rare gas particles is reached, guided by the dominance of the He-He potential over the weaker interaction of the latter adatoms with the doping dimer. The deepest well of the He-Rb 2 interaction is placed at the T-shape configuration, a feature which causes the dopant to be located as parallel to the helium >minidroplet>. Our results are shown to agree with previous findings on this and on similar systems. © 2012 American Chemical Society.
Identifiersdoi: 10.1021/jp3004932
issn: 1089-5639
Appears in Collections:(CFMAC-IFF) Artículos
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