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200517.fm Page 1 Friday, March 18, 2005 2:52 PM
2005
Theory
C 1000
17- 001
Calculation of Clathrate-Like Water Clusters Including H2O-Buckminsterfullerene. — (H2O)n clusters (n = 20, 24, 28, 36, 60) are characterized by ab initio
calculations at the restricted Hartree-Fock and B3LYP levels of theory. In order to
stabilize the (H2O)60 cluster C60 is used as a guest molecule. The calculated (H2O)60
cluster represents a true minimum structure. The large volume and an entropic penalty
of the water cage is compensated by favorable binding energies caused by cooperative
effects. — (LUDWIG, R.; APPELHAGEN, A.; Angew. Chem., Int. Ed. 44 (2005) 5,
811-815; Fachber. Chem., Univ. Rostock, D-18051 Rostock, Germany; Eng.) —
W. Pewestorf
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