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Molecular evidence for selective localization of a quantum solvent: OCS in helium droplets

2001; Institute of Physics; Volume: 56; Issue: 5 Linguagem: Inglês

10.1209/epl/i2001-00571-0

1286-4854

Francesco Paesani, F. A. Gianturco, K. Birgitta Whaley,

Advanced Chemical Physics Studies

Quantum calculations are carried out, using Diffusion Monte Carlo (DMC) methods, to establish the locations of the initial 4He 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.