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Rocío Rodríguez-Cantano, Tomás González-Lezana, Pablo Villarreal, David López-Durán, Franco A. Gianturco and Gerardo Delgado-Barrio Path integral Monte Carlo calculations of calcium-doped 4He clusters International Journal of Quantum Chemistry 114

Article first published online: 12 FEB 2014 | DOI: 10.1002/qua.24622

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The precise location of Ca impurities in He droplets is investigated by means of path integral Monte Carlo calculations for clusters with up to 40 He atoms. The structure and energetics of the droplets depends on the He–Ca interaction used. By comparing theoretical results with existing experimental data, this study of He–Ca potentials highlights the importance of a correct description of the impurity-dopant interaction.

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