dc.contributor.advisor Scuseria, Gustavo E. Darzynkiewicz, Richard B. 2009-06-04T08:05:46Z 2009-06-04T08:05:46Z 1997 https://hdl.handle.net/1911/17075 Equilibrium geometries and binding energies (corrected for basis set superposition error) of single and multiple noble gas atom complexes of C$\sb{60}$ are calculated at DFT and MP2 levels of theory using basis sets including polarization functions. B3LYP and MP2 give similar van der Waals dispersion interactions, predicting repulsive energies for the He and Ne complexes of about 1 kcal/mol, and higher energies for the larger noble gas atom complexes. As expected, C$\sb{60}$ is resilient to deformation in all cases studied, with the geometry of the fullerene cage barely affected by the presence of multiple noble gas atoms inside. 25 p. application/pdf eng Physical chemistry Noble gas endohedral complexes of carbon(60) buckminsterfullerene Thesis Text Chemistry Natural Sciences Rice University Masters Master of Science Darzynkiewicz, Richard B.. "Noble gas endohedral complexes of carbon(60) buckminsterfullerene." (1997) Master’s Thesis, Rice University. https://hdl.handle.net/1911/17075.
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