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
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