dc.contributor.advisor Scuseria, Gustavo E. Colt, John R. 2009-06-04T00:35:50Z 2009-06-04T00:35:50Z 1993 http://hdl.handle.net/1911/13708 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. 54 p. application/pdf eng Physical chemistryEngineeringMaterials scienceMolecular physics A theoretical study of the higher fullerenes carbon(76) and carbon(78) Thesis Text Chemistry Natural Sciences Rice University Masters Master of Arts 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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