Matches in SemOpenAlex for { <https://semopenalex.org/work/W2061801023> ?p ?o ?g. }
- W2061801023 abstract "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; two different force fields for the classical bath were investigated: the TIP4P-FQ fluctuating charge and the TIP4P mean field potentials. Basis sets, functionals, and force field parameters have been validated by performing calculations on [HO-](H2O), [Br-](H2O), [HBr](H2O), and [H2O](H2O) isolated dimers at 0 K. Molecular dynamics simulations of the system [HOHBr]-(H2O)n, with n = 2 and 6, show that the reaction is spontaneous and rather exothermic, leading to the full detachment of the bromide ion from the halide and the generation of a water molecule within a few femtoseconds. In addition, our experiments show that the process involves a fast damping of the potential energy concomitant with a sudden increa..." @default.
- W2061801023 created "2016-06-24" @default.
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- W2061801023 date "1999-06-15" @default.
- W2061801023 modified "2023-09-23" @default.
- W2061801023 title "Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO- with HBr in Aqueous Clusters" @default.
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- W2061801023 doi "https://doi.org/10.1021/jp983678y" @default.
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