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A complete configurational study for the bound states of Ne trimers

AuthorsBaccarelli, Isabella; Gianturco, Franco Antonio; González-Lezana, Tomás ; Delgado Barrio, Gerardo ; Miret-Artés, Salvador ; Villarreal, Pablo
Issue Date2005
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 122:1- 13 (2005)
AbstractThe structural properties and the energetics of the ground and the excited bound states of Ne3 for zero total angular momentum are examined using different modelings for the two-body interactions. We employ a method consisting of a variational approach with a distributed Gaussian functions (DGF) basis set expansion. We discuss at length the advantages and possible limitations of such an approach, comparing it to other methods which have been applied in the literature to the same system. The DGF method turns out to be very accurate in giving us the bound states energetics and also provides in a natural way a convincing pictorial description of all the states, including those with dominant linear configurations. Additional bound states are found for the Ne3 system with respect to those indicated in previous works and we suggest a >stabilization> procedure that can be used to assess the truly bound nature of a state. Some considerations on the relative reliability of the examined two-body interactions are also reported.
Identifiersdoi: 10.1063/1.1850096
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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