Abstract：The INDO metho des were used to study supermolecular interaction between C60 and P4 , and it was indicated that in the four isomers the most stable structure is the one with C2v symmetry in w hich a P—P bond of P4 is connected to the C —C double bond of C60 , meanw hile the P —P bond is split .On the basis of the o ptimised geometres, the UV spectra of four isomers w ere calculated and electronic transition w as discussed , as w ell as the red -shift of spectra was rationalized.
