Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential
By combining path-integrals molecular dynamics simulations with the accurate MB-pol potential energy surface, we investigate the role of alternative potential models on isotopic fractionation ratios between H and D atoms at dangling positions in water clusters at low temperatures. Our results show c...
Guardado en:
| Publicado: |
2018
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v148_n8_p_Videla http://hdl.handle.net/20.500.12110/paper_00219606_v148_n8_p_Videla |
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