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dc.contributor.advisor Scuseria, Gustavo E.
dc.creatorColt, John R.
dc.date.accessioned 2009-06-04T00:35:50Z
dc.date.available 2009-06-04T00:35:50Z
dc.date.issued 1993
dc.identifier.urihttp://hdl.handle.net/1911/13708
dc.description.abstract Ab initio self-consistent field Hartree-Fock calculations employing minimal and double-zeta basis sets have been carried out on the possible isolated-pentagon fullerene isomers of C$\sb{76}$ and C$\sb{78}$. Two possible isolated-pentagon fullerene isomers exist for C$\sb{76}$: a chiral $D\sb2$ structure with a closed-shell electronic configuration and a $T\sb{d}$ structure with an open-shell electronic configuration that symmetry lowers to a closed-shell $\sp1A\sb1$ state in $D\sb{2d}$ symmetry. The D$\sb2$ isomer is found to be 43 kcal/mol more stable than the $T\sb{d}$ $\to$ $D\sb{2d}$ isomer. Five isolated-pentagon isomers exist for C$\sb{78}$ ($C\sb{2v}$(I), $C\sb{2v}$(II), $D\sb3$, $D\sb{3h}$(I) and $D\sb{3h}$(II)). The predicted order of stability for the five structures is found to be $C\sb{2v}$,(I) $>$ $C\sb{2v}$(II) $>$ D$\sb3$ $>$ $D\sb{3h}$(I) $>$ $D\sb{3h}$(II). Thermodynamic predictions of C$\sb{76}$ and C$\sb{78}$ seem to straightforwardly correlate with experimental results.
dc.format.extent 54 p.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.subjectPhysical chemistry
Engineering
Materials science
Molecular physics
dc.title A theoretical study of the higher fullerenes carbon(76) and carbon(78)
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 Arts
dc.identifier.citation Colt, John R.. "A theoretical study of the higher fullerenes carbon(76) and carbon(78)." (1993) Master’s Thesis, Rice University. http://hdl.handle.net/1911/13708.


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