Rocío Rodríguez-Cantano

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We present variational calculations on systems containing a few boson helium atoms attached to electronically excited atomic and molecular helium anions He*⁻ and He₂*⁻ and characterize their structures and energetics. Previously reported high-level ab initio results [Huber, S. E.; Mauracher, A. Mol. Phys. 2014, 112, 794] to describe the interactions between(More)
Clusters formed by the combination of rare gas (RG) atoms of He, Ne, Ar, and Kr on coronene have been investigated by means of a basin-hopping algorithm and path integral Monte Carlo calculations at T = 2 K. Energies and geometries have been obtained and the role played by the specific RG-RG and RG-coronene interactions on the final results is analysed in(More)
Feynman-Hibbs (FH) effective potentials constitute an appealing approach for investigations of many-body systems at thermal equilibrium since they allow us to easily include quantum corrections within standard classical simulations. In this work we apply the FH formulation to the study of NeN-coronene clusters (N = 1-4, 14) in the 2-14 K temperature range.(More)
Classical parallel-tempering Monte Carlo simulations in the isothermal-isobaric ensemble were carried out for the (H2O)20 and Ar(H2O)20 clusters, over a wide range of temperatures (30-1000 K) and pressures (3 kPa-10 GPa) in order to study their thermodynamic properties and structural changes. The TIP4P/ice water model is employed for the water-water(More)
Helium clusters doped with electronically excited atomic and molecular helium anions He(∗-) and He2(∗-) at T = 0.4 K are studied by means of path integral Monte Carlo calculations. Geometry and energetics of the systems with up to 32 solvating He atoms are characterised. The interactions between the anions and the neutral He atoms have been described by(More)
A new full-dimension potential energy surface of the three-body He-Rb₂(³Σ(u)(+)) complex and a quantum study of small (⁴He)(N)-Rb₂(³Σ(u)(+)) clusters, 1 ≤ N ≤ 4, are presented. We have accurately fitted the ab initio points of the interaction to an analytical form and addressed the dopant's vibration, which is found to be negligible. A Variational approach(More)
Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He-C24H12 global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means(More)
We report here ((4)He)(N)-Rb(2)((3)Σ(u)) complexes, 2 ≤ N ≤ 20, analysed through a quantum diffusion Monte Carlo stochastic approach. The calculations show that the spin stretched dimer molecule is bound outside the pure He sub-complex, due to the stronger He-He potential as compared with the He-Rb(2) interaction, while the rare gas atom moiety presents, in(More)
We investigate atom-diatom reactive collisions, as a preliminary step,in order to assess the possibility of forming Rb(2) molecules in their lowest triplet electronic state by cold collisions of rubidium atoms on the surface of helium nanodroplets [corrected]. A simple model related to the well-known Rosen treatment of linear triatomic molecules [N. Rosen,(More)
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