Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study
Condensed Matter
2009-11-10 v1
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.
Keywords
Cite
@article{arxiv.cond-mat/0312513,
title = {Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study},
author = {Paolo Cazzato and Stefano Paolini and Saverio Moroni and Stefano Baroni},
journal= {arXiv preprint arXiv:cond-mat/0312513},
year = {2009}
}