Abstract: The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of [ X(H2O)n ]- clusters is defined as the difference between the vertical photodeachment energy of the cluster and the electron affinity of the isolated halide. On one hand, a study about the relation between cluster structure and the Estab(n) value, as well as the dependence of the latter with temperature is performed, on the...
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Topics: 
Atomic physics
Computational chemistry