Scuseria, Gustavo E.2009-06-042009-06-041997Delabroy, Laurent Pierre. "Ab initio theoretical study of the small fullerenes carbon(20)-carbon(36)." (1997) Master’s Thesis, Rice University. <a href="https://hdl.handle.net/1911/17079">https://hdl.handle.net/1911/17079</a>.https://hdl.handle.net/1911/17079Ab initio SCF Hartree-Fock calculations have been carried out on all the fullerene isomers of C$\sb{20}$ to C$\sb{36}.\ C\sb{20},\ C\sb{24},$ and C$\sb{26}$ have only one fullerene isomer each, of $C\sb{2h},\ D\sb6$ and $D\sb{3h}$ symmetry respectively. C$\sb{28}$ has two distinct fullerene isomers, C$\sb{30}$ has three, C$\sb{32}$ and C$\sb{34}$ have six, and C$\sb{36}$ has fifteen. Their lowest energy structures were found to be of $T\sb{d}\ C\sb{2v},\ D\sb3,\ C\sb2,$ and $D\sb{2d}$ symmetry respectively. All ground-state isomers have closed-shell electronic configurations except C$\sb{26}$-$D\sb{3h}$ (open-shell $\rm\sp5A\sp\prime\sb1)$ and C$\sb{28}$-$T\sb {d}$ (open-shell $\sp5{\rm A}\sb2).$ A new mechanism, called "peeling", is proposed in order to explain the end of the C$\sb2$ loss fragmentation pattern at C$\sb{32}$ observed in photodissociation studies. It consists of opening the fullerene surface and excising long carbon chains. MNDO calculations show the "peeling" channel to be more competitive than the C$\sb2$ loss fragmentation process for C$\sb{32}.$96 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 chemistryThesisThesis Chem. 1997 Delabroy