The structural and dynamical properties of carbonyl sulfide (OCS) molecules solvated in helium clusters are studied using reptation quantum Monte Carlo, for cluster sizes n=3–20 He atoms. Computer simulations allow us to establish a relation between the rotational spectrum of the solvated molecule and the structure of the He solvent, and of both with the onset of superfluidity. Our results agree with a recent spectroscopic study of this system and provide a more complex and detailed microscopic picture of this system than inferred from experiments.
Structure, rotational dynamics, and superfluidity of small OCS-Doped He clusters / Moroni, S.; Sarsa, Antonio Jesus; Fantoni, S.; Schmidt, K. E.; Baroni, S.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 90:14(2003), pp. 1-4. [10.1103/PhysRevLett.90.143401]
Structure, rotational dynamics, and superfluidity of small OCS-Doped He clusters
Moroni, S.;Sarsa, Antonio Jesus;Fantoni, S.;Baroni, S.
2003-01-01
Abstract
The structural and dynamical properties of carbonyl sulfide (OCS) molecules solvated in helium clusters are studied using reptation quantum Monte Carlo, for cluster sizes n=3–20 He atoms. Computer simulations allow us to establish a relation between the rotational spectrum of the solvated molecule and the structure of the He solvent, and of both with the onset of superfluidity. Our results agree with a recent spectroscopic study of this system and provide a more complex and detailed microscopic picture of this system than inferred from experiments.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
