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dc.contributor.advisor Scuseria, Gustavo E.
dc.creatorDarzynkiewicz, Richard B.
dc.date.accessioned 2009-06-04T08:05:46Z
dc.date.available 2009-06-04T08:05:46Z
dc.date.issued 1997
dc.identifier.urihttps://hdl.handle.net/1911/17075
dc.description.abstract 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.
dc.format.extent 25 p.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.subjectPhysical chemistry
dc.title Noble gas endohedral complexes of carbon(60) buckminsterfullerene
dc.type.genre Thesis
dc.type.material Text
thesis.degree.department Chemistry
thesis.degree.discipline Natural Sciences
thesis.degree.grantor Rice University
thesis.degree.level Masters
thesis.degree.name Master of Science
dc.identifier.citation 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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