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Magic numbers, quantum delocalization, and orientational disordering in anionic hydrogen and deuterium clusters.
- Source :
-
Journal of Chemical Physics . 5/28/2019, Vol. 150 Issue 20, pN.PAG-N.PAG. 10p. 5 Color Photographs, 1 Chart, 9 Graphs. - Publication Year :
- 2019
-
Abstract
- The Diffusion Monte Carlo (DMC) method was applied to anionic hydrogen clusters H − ( H 2 ) n (n = 1–16, 32) and their deuterated analogs using a polarizable all-atom potential energy surface (PES) developed by Calvo and Yurtsever. For the hydrogen clusters, the binding energy ΔEn appears to be a smooth function of the cluster size n, thus contradicting the previous claim that n = 12 is a "magic number" cluster. The structures of the low energy minima of the PES for these clusters belong to the icosahedral motif with the H2 molecules aligned toward the central H− ion. However, their ground state wavefunctions are highly delocalized and resemble neither the structures of the global nor local minima. Moreover, the strong nuclear quantum effects result in a nearly complete orientational disordering of the H2 molecules. For the deuterium clusters, the ground state wavefunctions are localized and the D2 molecules are aligned toward the central D− ion. However, their structures are still characterized as disordered and, as such, do not display size sensitivity. In addition, DMC simulations were performed on the mixed H − ( H 2 ) n ( D 2 ) p clusters with (n, p) = (6, 6) and (16, 16). Again, in contradiction to the previous claim, we found that the "more quantum" H2 molecules prefer to reside farther from the central H− ion than the D2 molecules. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 150
- Issue :
- 20
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 136771912
- Full Text :
- https://doi.org/10.1063/1.5099255