BIP! Finder - Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

2004 • Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

Authors: Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique

Venue: The Journal of Chemical Physics

Type: Publication

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... (read more)

Impact:

3.4301657E-9 3.8244816E-9 26 8

/ Attention: 0 23

Topics: Atomic physics Computational chemistry

DOI: 10.1063/1.1788660

External links: Crossref OpenAIRE

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