Mg impurity in helium droplets

TL;DR

This study uses diffusion Monte Carlo simulations to analyze the position and spectral properties of magnesium impurities in pure and mixed helium droplets, revealing isotope-dependent impurity localization and spectral shifts.

Contribution

It provides new insights into isotope effects on impurity localization and spectra in helium droplets using advanced quantum Monte Carlo methods.

Findings

Mg transitions from surface to bulk in 4He droplets as size increases

In 3He droplets, Mg resides in the bulk due to lower surface tension

Spectral shifts observed in Mg absorption spectra in helium environments

Abstract

Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure 4He clusters, our results confirm those of M. Mella et al. [J. Chem. Phys. 123, 054328 (2005)] that the impurity experiences a transition from a surface to a bulk location as the number of helium atoms in the droplet increases. Contrarily, for pure 3He clusters Mg resides in the bulk of the droplet due to the smaller surface tension of this isotope. Results for mixed droplets are presented. We have also obtained the absorption spectrum of Mg around the 3s3p 1P_1 <-- 3s2 1S_0 transition.