Density functional calculations of3He chemical shift in endohedral helium fullerenes: Neutral, anionic, and Di-helium species

Journal of Physical Chemistry A

Volumn 110, Issue 44, 2006, Pages 12338-12341

  Straka, Michal ^a   Vaara, Juha ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

FULLERENES; MATHEMATICAL MODELS; NEGATIVE IONS; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION;

ANIONIC SYSTEMS; ATOMIC DISPLACEMENTS; CHEMICAL SHIFT; DIHELIUM SPECIES;

HELIUM;

EID: 33751341244     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0638991     Document Type: Article

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44. 60 systems. The shorter distance corresponds to the joint C-C bond of two hexagons and the longer distance to the joint C-C bond of a hexagon and a pentagon.
45. 6 model system in our unpublished work.
46. 60 took more than 2 weeks using eight AMD Opteron (2.2 GHz) processors in a quasi-parallel calculation.