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The structure optimization was done at the PM3 and AMI levels forthe C60O3(6/6 addition) isomers generated by adding one oxygen atom to the most sta-ble C60O3 (6/6 addition). It is found that the most stable structures are those with threeoxygen atoms added on the adjacent 6/6 bonds of C60 as closely as possible but not onthe same six-ring. We calculated the electronic spectra of the optimized structures byuse of INDO/CI method.
The structure optimization was done at the PM3 and AMI levels forthe C60O3 (6/6 addition) isomers generated by adding one oxygen atom to the most sta-ble C60O3 (6/6 addition). It is found that the most stable structures are those with threeoxygen atoms added on the adjacent 6/6 bonds of C60 as closely as possible but not on the same six-ring. We calculated the electronic spectra of the optimized structures byuse of INDO / CI method.