Hydrogen molecules inside fullerene C70: Quantum dynamics, energetics, maximum occupancy, and comparison with C60

Journal of the American Chemical Society

Volumn 132, Issue 28, 2010, Pages 9826-9832

  Sebastianelli, Francesco ^b   Xu, Minzhong ^b   Baĉić, Zlatko ^a,b   Lawler, Ronald ^c   Turro, Nicholas J ^d  

^a EAST CHINA NORMAL UNIVERSITY   (China)

^b NEW YORK UNIVERSITY   (United States)

^c BROWN UNIVERSITY   (United States)

^d Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSION MONTE CARLO; ENDOHEDRAL COMPLEXES; ENDOHEDRAL FULLERENE COMPLEXES; ENERGETIC DESTABILIZATION; FULLERENE C; GLOBAL MINIMA; GROUND STATE PROPERTIES; HYDROGEN MOLECULE; INTERMOLECULAR POTENTIAL ENERGY SURFACES; NANOSCALE CAVITIES; POSITIVE VALUE; QUANTITATIVE DESCRIPTION; QUANTUM DYNAMICS; QUANTUM MECHANICAL; ROTATIONAL MOTION; SPATIAL DISTRIBUTION; THEORETICAL INVESTIGATIONS; THEORETICAL PREDICTION; THEORETICAL STUDY; WELL DEPTH; ZERO-POINT ENERGIES;

FULLERENES; HYDROGEN; QUANTUM CHEMISTRY; QUANTUM THEORY; SIZE DISTRIBUTION;

MOLECULES;

FULLERENE; HYDROGEN;

ARTICLE; CALCULATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPARATIVE STUDY; ENCAPSULATION; ENERGY TRANSFER; MOLECULE; MONTE CARLO METHOD; QUANTUM MECHANICS; SPECTROSCOPY; SYNTHESIS; THEORETICAL STUDY;

EID: 77954641932     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja103062g     Document Type: Article

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