Structure, rotational dynamics, and superfluidity of small OCS-doped He clusters

TL;DR

This study uses advanced quantum Monte Carlo simulations to explore how small helium clusters solvating OCS molecules exhibit structure, rotational behavior, and superfluidity, revealing detailed microscopic insights that complement experimental findings.

Contribution

It provides a detailed microscopic understanding of the relationship between structure, rotation, and superfluidity in small OCS-doped helium clusters using quantum Monte Carlo methods.

Findings

Agreement with recent spectroscopic data

Correlation between cluster structure and superfluidity onset

Detailed microscopic picture of OCS-He clusters

Abstract

The structural and dynamical properties of OCS molecules solvated in Helium clusters are studied using reptation quantum Monte Carlo, for cluster sizes n=3-20 He atoms. Computer simulations allow us to establish a relation between the rotational spectrum of the solvated molecule and the structure of the He solvent, and of both with the onset of superfluidity. Our results agree with a recent spectroscopic study of this system, and provide a more complex and detailed microscopic picture of this system than inferred from experiments.