Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study.
The rotational dynamics of CO single molecules solvated in small He clusters (CO @ HeN) 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.
Cazzato
Paolo
P
SMC INFM, Istituto Nazionale per la Fisica della Materia and Dipartimento di Fisica, Università di Roma La Sapienza Piazzale Aldo Moro 2, I-00185 Rome, Italy. cazzato@democritos.it
Paolini
Stefano
S
Moroni
Saverio
S
Baroni
Stefano
S