| Issue |
Europhys. Lett.
Volume 56, Number 5, December 2001
|
|
|---|---|---|
| Page(s) | 658 - 664 | |
| Section | Atomic and molecular physics | |
| DOI | https://doi.org/10.1209/epl/i2001-00571-0 | |
| Published online | 01 December 2003 | |
Molecular evidence for selective localization of a quantum solvent: OCS in helium droplets
1
Dipartimento di Chimica, Università di Roma "La Sapienza"
Città
Universitaria, 00185 Roma, Italy
2
Department of Chemistry, University of California Berkeley
Berkeley CA 94720 - 1460, USA
Corresponding author: fa.gianturco@caspur.it
Received:
31
May
2001
Accepted:
17
October
2001
Quantum calculations are carried out, using Diffusion Monte Carlo (DMC) methods,
to establish the locations of the initial 
atoms surrounding a
molecular impurity (the OCS molecule) within a helium droplet of variable size.
The results for the first solvation shell of 17-20 atoms and beyond indicate a
marked change in the level of delocalization of the adatoms after the first 6-8
of them. Additional DMC computations that explicitly include the effects of a
rotating complex under a rigid-coupling assumption suggest that such a number of atoms is
already sufficient to create the effective rotational constant of the solvated dopant
molecule found by recent experiments.
PACS: 36.40.-c – Atomic and molecular clusters / 34.30.+h – Intramolecular energy transfer; intramolecular dynamics; dynamics of van der Waals molecules / 05.30.Jp – Boson systems
© EDP Sciences, 2001
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