Molecular evidence for selective localization of a quantum solvent: OCS in helium droplets
Dipartimento di Chimica, Università di Roma "La Sapienza"
Universitaria, 00185 Roma, Italy
2 Department of Chemistry, University of California Berkeley Berkeley CA 94720 - 1460, USA
Corresponding author: email@example.com
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