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

TL;DR

This study uses Reptation Quantum Monte Carlo to analyze the rotational behavior of CO molecules in small helium clusters, aligning with experimental spectra and predicting properties for larger clusters.

Contribution

It provides new quantum Monte Carlo insights into the structure and dynamics of CO in helium clusters, including predictions for larger systems.

Findings

Good agreement with experimental infrared spectra

Insight into cluster structure and dynamics

Predicted effective moment of inertia for large clusters

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.