Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations

Journal of Chemical Physics

Volumn 137, Issue 1, 2012, Pages

  Matanović, Ivana ^a,g   Belof, Jonathan L ^b,c   Space, Brian ^c   Sillar, Kaido ^d   Sauer, Joachim ^d   Eckert, Juergen ^e   Bacić, Zlatko ^f  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF SOUTH FLORIDA   (United States)

^d HUMBOLDT UNIVERSITY   (Germany)

^e UNIVERSITY OF CALIFORNIA   (United States)

^f NEW YORK UNIVERSITY   (United States)

^g RUDER BO KOVI INSTITUTE   (Croatia)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANISOTROPIC INTERACTION; BOUND-STATE CALCULATIONS; CENTER OF MASS; DELOCALIZATIONS; EIGENSTATES; EQUILIBRIUM GEOMETRIES; EXPERIMENTAL DATA; HYDROGEN SORPTION; INORGANIC CLUSTERS; INTERMOLECULAR POTENTIAL ENERGY SURFACES; LOCAL MINIMUMS; METAL ORGANIC; NANOPOROUS MATERIALS; ROTATIONAL ENERGY;

HYDROGEN; JAVA PROGRAMMING LANGUAGE; POROUS MATERIALS; QUANTUM CHEMISTRY; SORPTION; THERMODYNAMICS;

CALCULATIONS;

EID: 84863661986     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4730906     Document Type: Article

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