Matches in SemOpenAlex for { <https://semopenalex.org/work/W2188049081> ?p ?o ?g. }
- W2188049081 abstract "Structural optimizations, classical NVT ensemble, and variational Monte Carlo simulations of ion Stockmayer clusters parameterized to approximate the Li(+)(CH3NO2)n (n = 1-20) systems are performed. The Metropolis algorithm enhanced by the parallel tempering strategy is used to measure internal energies and heat capacities, and a parallel version of the genetic algorithm is employed to obtain the most important minima. The first solvation sheath is octahedral and this feature remains the dominant theme in the structure of clusters with n ≥ 6. The first magic number is identified using the adiabatic solvent dissociation energy, and it marks the completion of the second solvation layer for the lithium ion-nitromethane clusters. It corresponds to the n = 18 system, a solvated ion with the first sheath having octahedral symmetry, weakly bound to an eight-membered and a four-membered ring crowning a vertex of the octahedron. Variational Monte Carlo estimates of the adiabatic solvent dissociation energy reveal that quantum effects further enhance the stability of the n = 18 system relative to its neighbors." @default.
- W2188049081 created "2016-06-24" @default.
- W2188049081 creator A5019162320 @default.
- W2188049081 date "2015-12-01" @default.
- W2188049081 modified "2023-10-16" @default.
- W2188049081 title "Ion-Stockmayer clusters: Minima, classical thermodynamics, and variational ground state estimates of Li+(CH3NO2)<i>n</i> (<i>n</i> = 1–20)" @default.
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