Halide Ion Microhydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters

Replica exchange molecular dynamics simulations and vibrational spectroscopy calculations are performed using halide–water many-body potential energy functions to provide a bottom-up analysis of the structures, energetics, and hydrogen-bonding arrangements in X–(H2O) n (n = 3–6) clusters, with X = F...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2019-04, Vol.123 (13), p.2843-2852
Hauptverfasser:	Bajaj, Pushp, Riera, Marc, Lin, Jason K, Mendoza Montijo, Yaira E, Gazca, Jessica, Paesani, Francesco
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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