Scuseria, Gustavo E.2009-06-042009-06-041993Colt, John R.. "A theoretical study of the higher fullerenes carbon(76) and carbon(78)." (1993) Master’s Thesis, Rice University. <a href="https://hdl.handle.net/1911/13708">https://hdl.handle.net/1911/13708</a>.https://hdl.handle.net/1911/13708Ab 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/pdfengCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.Physical chemistryEngineeringMaterials scienceMolecular physicsThesisThesis Chem. 1993 Colt