Periodic projector augmented wave density functional calculations on the hexachlorobenzene crystal and comparison with the experimental multipolar charge density model

Journal of Physical Chemistry A

Volumn 115, Issue 50, 2011, Pages 14484-14494

  Aubert, Emmanuel ^a   Lebègue, Sébastien ^a   Marsman, Martijn ^b   Bui, Thai Thanh Thu ^a   Jelsch, Christian ^a   Dahaoui, Slimane ^a   Espinosa, Enrique ^a   Ángyán, János G ^a  

^a Nancy University CNRS   (France)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC BASINS; ATOMS-IN-MOLECULES; CHARGE CONCENTRATION; CHARGE DEPLETION; CRYSTAL PHASE; HALOGEN BONDING; HEXACHLOROBENZENE; HIGH PRECISION; HIGH-RESOLUTION X-RAY DIFFRACTION DATA; PERPENDICULAR-PLANE; PROJECTOR AUGMENTED WAVES; STRUCTURE FACTORS; THREE MODELS;

CARRIER CONCENTRATION; CHLORINE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRIC CHARGE; ELECTRON DENSITY MEASUREMENT; FUNGICIDES; QUANTUM THEORY; X RAY DIFFRACTION;

ELECTRONS;

EID: 84055178959     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp206623x     Document Type: Article

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