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The unimolecular C2 fragmentation of C82: a computational study

โœ Scribed by Grygoriy A. Dolgonos; Gilles H. Peslherbe

Book ID
108146392
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
245 KB
Volume
241
Category
Article
ISSN
1387-3806

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The energetics of the loss of C2 units from Cw and C,a has been extensively studied experimentally, but no consensus has yet been reached as to the energy of C2 dissociation from these fullerenes. We have used the Hat-tree-Fock self-consistent field theory and a hybrid of Hartree-Fock and density fu