Quantum effects and anharmonicity in the H2-Li+-benzene complex: A model for hydrogen storage materials

Journal of Chemical Physics

Volumn 139, Issue 23, 2013, Pages

  Kolmann, Stephen J ^a   D'Arcy, Jordan H ^a   Jordan, Meredith J T ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; BINDING ENERGY; CRYSTALLINE MATERIALS; ELECTRONIC STRUCTURE; ENTHALPY; GAS ADSORPTION; GROUND STATE; INTERPOLATION; LITHIUM COMPOUNDS; MONTE CARLO METHODS; ORGANIC CARBON; ORGANOMETALLICS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS;

CARBON BASED MATERIALS; DIFFUSION MONTE CARLO; ELECTRONIC STRUCTURE CALCULATIONS; HYDROGEN ADSORPTION; INTERMOLECULAR BINDING; INTERMOLECULAR INTERACTIONS; METAL ORGANIC FRAMEWORK; ZERO-POINT ENERGIES;

HYDROGEN STORAGE;

EID: 84924597362     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4831715     Document Type: Article

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