Issue |
Europhys. Lett.
Volume 44, Number 5, December I 1998
|
|
---|---|---|
Page(s) | 585 - 591 | |
Section | Atomic, molecular and optical physics | |
DOI | https://doi.org/10.1209/epl/i1998-00513-x | |
Published online | 01 September 2002 |
Charged chromophoric units in protonated rare-gas clusters: A dynamical simulation
Dipartimento di Chimica, Università di Roma I “La Sapienza” Città Universitaria, 00185 Roma, Italy
Received:
25
May
1998
Accepted:
8
October
1998
The process of protonation in small rare-gas clusters and the study of
the most stable structures with He and Ar clusters containing a
positively charged hydrogen atom are examined by performing both
energy optimization calculations and simulated temperature annealing
dynamics. The interaction is modelled via gradient-corrected density
functional theory effective potentials and the nuclear dynamics is
treated classically. The present results clearly show the presence of
a linear symmetric chromophore, , in the case of helium
clusters, while the argon cluster calculations provide evidence for
the existence of a more tightly bound
as the main
chromophoric molecular core. Such results confirm earlier findings
from quantum chemistry calculations for helium and provide for the
first time a realistic modelling for argon clusters.
PACS: 36.40.-c – Atomic and molecular clusters / 82.30.Fi – Ion-molecule, ion-ion, and charge-transfer reactions / 34.20.-b – Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
© EDP Sciences, 1998
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