Isotope effects in aqueous solvation of simple halides
We present a path-integral-molecular-dynamics study of the thermodynamic stabilities of DOH⋯ X- and HOD⋯ X- (X = F, Cl, Br, I) coordination in aqueous solutions at ambient conditions. In agreement with experimental evidence, our results for the F- case reveal a clear stabilization of the latter moti...
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| Publicado: |
2018
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v148_n10_p_Videla http://hdl.handle.net/20.500.12110/paper_00219606_v148_n10_p_Videla |
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