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He Clusters Doped with Metastable Anions He*- and He2*-

AuthorsVillarreal, Pablo ; Rodríguez-Cantano, Rocío ; González-Lezana, Tomás ; Prosmiti, Rita ; Delgado Barrio, Gerardo ; Gianturco, Franco A.
Issue Date12-May-2016
Citation9th International Meeting on Photodynamics and related aspects
AbstractVariational calculations (T=0 K) on small HeN...He*- and HeN...He2*- metastable clusters (N¿9), as well as Path Integral Monte Carlo simulations (T=0.4 K) on larger species have been performed assuming additive parwise-like potential surfaces. The underlying He(1S)-He*-(4P) potential curve and the He(1S)-He2*-(4¿g) anisotropic interaction have been recently estimated through accurate CCSD(T) calculations[1], while the He-He interaction is described by an Aziz-Slaman semiempirical potential[2]. Large anharmonic effects are envisaged for the atomic anion case, where the interaction with helium presents a deep well near 1 Å followed by a small barrier and then a shallow minimum, see left panel in Figure 1. Accordingly, as He atoms are added, a marked preference to form a bi-pyramid charged core He7-, with the rest of He atoms surrounding it, is observed (right panel in that figure). In turn, the molecular anion He2*-, considered as a rigid rotor, tends to point towards a set of packed helium atoms which are placed at long distance from the anion.
DescriptionConferencia invitada ; Mendoza, Argentina. 9th-13st of May 2016 ; http://photodynamics9.wixsite.com/phd9
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
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