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Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study

Paolo Cazzato·Stefano Paolini·Saverio Moroni·Stefano Baroni
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Abstract

The rotational dynamics of CO single molecules solvated in small He clusters (CO@He_N) has been studied using Reptation Quantum Monte Carlo for cluster sizes up to N=30. Our results are in good agreement with the roto-vibrational 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 nano-droplet regime, which has not been measured so far.

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Paolo Cazzato, Stefano Paolini, Saverio Moroni, Stefano Baroni. 2003-12-19. Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study. https://doi.org/10.1063/1.1697388

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