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

Patchkovskii, S.; Thiel, W.
February 1997
Journal of Chemical Physics;2/1/1997, Vol. 106 Issue 5, p1796
Academic Journal
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].


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