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...

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Detalles Bibliográficos
Autores principales:	Videla, P.E., Rossky, P.J., Laria, D.
Formato:	JOUR
Materias:	Free energy Hydrogen bonds Kinetic energy Molecular dynamics Molecular physics Potential energy Potential energy surfaces Quantum chemistry Rate constants Stabilization Free-energy difference Isotopic fractionations Low temperatures Many-body potentials Measured results Molecular dynamics simulations Orthogonal directions Potential Model Isotopes
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v148_n8_p_Videla
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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