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Ground states of weakly bound three-atom systems: Energies and shapes of 4He2X clusters from Monte Carlo calculations

AuthorsPaola, C. Di.; Gianturco, Franco Antonio; Paesani, F.; Delgado Barrio, Gerardo ; Miret-Artés, Salvador ; Villarreal, Pablo ; Baccarelli, Isabella; González-Lezana, Tomás
Issue Date2002
PublisherInstitute of Physics Publishing
CitationJournal of Physics B: Atomic, Molecular and Optical Physics 35: 2643- 2660 (2002)
AbstractThe interactions between alkali atoms and 4He, as well as those between H- and 4He, are known to be even weaker than those between two helium atoms. In this work we show that when the three-particle potential energy surface is obtained as a sum of two-body functions, the ensuing ground state configurations are indeed very weakly bound and acquire spatial shapes difficult to describe in simple configurational terms. We have employed the quantum diffusion Monte Carlo method to analyse the He2Li, He2Na and He2H- systems, for which possible molecular 'shapes' are extracted from the final DMC distributions by defining within them conventional chemical structures with varying degree of 'stiffness' attached to the nuclear positions.
Identifiersdoi: 10.1088/0953-4075/35/12/302
issn: 0953-4075
Appears in Collections:(CFMAC-IFF) Artículos
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