TITLE

Equilibrium yield for helium incorporation into buckminsterfullerene: Quantum-chemical evaluation

AUTHOR(S)
Patchkovskii, S.; Thiel, W.
PUB. DATE
February 1997
SOURCE
Journal of Chemical Physics;2/1/1997, Vol. 106 Issue 5, p1796
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Determines the binding energy and equilibrium constant for the endohedral He@C[sub 60] compound from ab initio and density functional (DFT) calculations. Computational methods used; Dependence of DFT results on the quality of the numerical grid; Comparison of theoretical approaches; Effective volume, equilibrium constant and equilibrium yield for He@C[sub 60].
ACCESSION #
4148942

 

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