Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO- with HBr in Aqueous Clusters

A hybrid quantum classical computational algorithm, which couples a density functional Hamiltonian to a classical bath, is applied to investigate the proton-transfer reaction OH- + HBr → H2O + Br- in aqueous clusters. The reagent was modeled using density functional theory with a Gaussian basis set;...

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Detalles Bibliográficos
Autores principales: Elola, M.D., Estrin, D.A., Laria, D.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v103_n26_p5105_Elola
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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