The rotational dynamics of CO single molecules solvated in small He clusters (COHeN) has been studied using reptation quantum Monte Carlo simulations for cluster sizes up to N = 30. Our results are in good agreement with the rotovibrational features of the infrared spectrum recently determined for this system and provide a deep insight into the relation between the structure of the cluster and its dynamics. Simulations for large N also provide a prediction of the effective moment of inertia of CO in the He nanodroplet regime, which has not been measured so far.
|Titolo:||Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study|
|Autori:||P. CAZZATO; S. PAOLINI; S. MORONI; BARONI S|
|Rivista:||THE JOURNAL OF CHEMICAL PHYSICS|
|Data di pubblicazione:||2004|
|Digital Object Identifier (DOI):||0.1063/1.1697388|
|Appare nelle tipologie:||1.1 Journal article|