AM1 Computations of C<sub>60</sub>O<sub>2</sub>
Slanina, Zdeněk; Uhlik, Filip; Lee, Shyi-Long; Adamowicz, Ludwik; Slanina, Zdeněk; Department of Chemistry, National Chung-Cheng University; The Academy of Sciences of the Czech Republic; Uhlik, Filip; Faculty of Science, Charles University; Lee, Shyi-Long; Department of Chemistry, National Chung-Cheng University; Adamowicz, Ludwik; Department of Chemistry, University of Arizona
Журнал:
Fullerene Science and Technology
Дата:
1994
Аннотация:
AbstractThe C<sub>60</sub>O<sub>2</sub> structures with a trans (the most distant) arrangement of the oxygen atoms are treated by means of the AM1 quantum-chemical method. Full geometry optimization of the D <sub>2h </sub> and C <sub>2h </sub> structures is performed together with vibrational harmonic analysis (the latter structure is lower in energy by about 103 kJ/mol). Low-lying triplet states are pointed out. In the D <sub>2h </sub> structure the O-bridged C-C bond is elongated to 1.55 Å, while in the C <sub>2h </sub> is broken.
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