Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: A molecular dynamics study of structure and dynamics of the whole series

Journal of Chemical Physics

Volumn 130, Issue 10, 2009, Pages

  Duvail, Magali ^a   Vitorge, Pierre ^a,b   Spezia, Riccardo ^a  

^a UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^b CEA SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; DYNAMICS; IONIC CONDUCTION IN SOLIDS; LIQUIDS; MOLECULAR DYNAMICS;

AB-INITIO CALCULATIONS; ATOMIC NUMBERS; ATOMIC POLARIZABILITY; CLASSICAL MOLECULAR DYNAMICS; CO-ORDINATION NUMBERS; EXPERIMENTAL DATUM; FINITE TEMPERATURES; HARD TASKS; HIGH-LEVEL AB INITIO CALCULATIONS; HYDRATION PROPERTIES; IONIC RADIUS; LANTHANOIDS; LIQUID WATERS; LIQUID-PHASE; MICROSCOPIC POINTS; PAIR INTERACTION POTENTIALS; POTENTIAL PARAMETERS; RELATIVE STABILITIES; SELF EXCHANGES; STRUCTURE AND DYNAMICS; SYSTEMATIC STUDIES;

IONIZATION OF LIQUIDS;

LANTHANIDE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; STATIC ELECTRICITY;

LANTHANOID SERIES ELEMENTS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; STATIC ELECTRICITY; WATER;

EID: 62549099994     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3081143     Document Type: Article

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