Quantum Features of Anionic Species He*⁻ and He₂*⁻ in Small He(N) Clusters.

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.

Reactive scattering calculations for (87)Rb+(87)RbHe→Rb2((3)Σ(u)(+),v)+He from ultralow to intermediate energies.

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, J.

Computational investigations of the thermodynamic properties of size-selected water and Ar-water clusters: high-pressure transitions.

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 interactions, while both semiempirical and ab initio-based potentials are used to model the interaction between the rare-gas atoms and the water molecules. Temperature-pressure phase diagrams for these cluster systems were constructed by employing a two-dimensional multiple-histogram method.