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.
Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study / Cazzato, P.; Paolini, S.; Moroni, Saverio; Baroni, S.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 120:19(2004), pp. 9071-9076. [10.1063/1.1697388]
Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study
Paolini, S.;Moroni, Saverio;Baroni, S.
2004-01-01
Abstract
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.| File | Dimensione | Formato | |
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