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Navarro, J., Ancilotto, F., Barranco, M., & Pi, M. (2011). Toward a Density Functional Description of Liquid pH(2). J. Phys. Chem. A, 115(25), 6910–6917.
Abstract: A finite-temperature density functional approach to describe the properties of parahydrogen in the liquid vapor coexistence region is presented. The first proposed functional is zero-range, where the density-gradient term is adjusted so as to reproduce the surface tension of the liquid vapor interface at low temperature. The second functional is finite-range and, while it is fitted to reproduce bulk pH(2) properties only, it is shown to yield surface properties in good agreement with experiments. These functionals are used to study the surface thickness of the liquid vapor interface, the wetting transition of parahydrogen on a planar Rb model surface, and homogeneous cavitation in bulk liquid pH(2).
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Navarro, J., Mateo, D., Barranco, M., & Sarsa, A. (2012). Mg impurity in helium droplets. J. Chem. Phys., 136(5), 054301–9pp.
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 He-4 clusters, our results confirm those of Mella et al. [J. Chem. Phys. 123, 054328 (2005)1 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 He-3 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 P-1(1) <- 3s(2) S-1(0) transition.
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