Nuclear quantum effects on the structure and the dynamics of [H 2O]8 at low temperatures

We use ring-polymer-molecular-dynamics (RPMD) techniques and the semi-empirical q-TIP4P/F water model to investigate the relationship between hydrogen bond connectivity and the characteristics of nuclear position fluctuations, including explicit incorporation of quantum effects, for the energeticall...

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Detalles Bibliográficos
Autor principal:	Videla, Pablo Ernesto
Publicado:	2013
Materias:	Collective dynamics Connectivity pattern Instantaneous normal modes Intermolecular distance Many-body potentials Nuclear quantum effects Polarization fluctuations Spatial delocalization Absorption spectroscopy Dangling bonds Hydrogen bonds Isomers Light absorption Molecular dynamics Quantum electronics
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v139_n17_p_Videla http://hdl.handle.net/20.500.12110/paper_00219606_v139_n17_p_Videla
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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