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Computational spectroscopy of doped He clusters

Moroni, S.
•
Baroni, S.
2005
  • journal article

Periodico
COMPUTER PHYSICS COMMUNICATIONS
Abstract
We present quantum Monte Carlo calculations of the effective rotational constant B of several cromophore molecules embedded in He clusters, as a function of the cluster size. The simulation results, in close agreement with available experimental data, offer insight into the relationship between structural and dynamical properties and the onset of superfluidity. Furthermore they reliably extend our knowledge of doped clusters to sizes where the assignment of measured spectral lines has not been possible. The convergence to the asymptotic B value in large He droplets reveals unexpected trends: it is slow (fast) for heavy (light) dopant molecules. This reverses the presently accepted scenario, with implications on models of correlation between the impurity and the quantum solvent, currently adopted to characterize the dynamics of a rotor in a superfluid host.
DOI
10.1016/j.cpc.2005.03.089
WOS
WOS:000230528100087
Archivio
http://hdl.handle.net/20.500.11767/13098
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-21244500159
Diritti
closed access
Soggetti
  • Settore FIS/03 - Fisi...

Web of Science© citazioni
17
Data di acquisizione
Mar 24, 2024
Visualizzazioni
3
Data di acquisizione
Apr 19, 2024
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