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 structure...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.展开更多
文摘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.
