Calculation of the UV/VIS spectra of C/sub 60/H/sub 2/(n = 0,1,2,3)

Summary form only given. The UV/VIS spectra of some hydrogenated C/sub 60/ derivatives [C/sub 60/ H/sub 2/] were calculated. In these molecules the hydrogen pairs are attached to neighbouring carbon atoms which form a double bond. These compounds are models for Diels-Alder adducts of C/sub 60/. The symmetry group were I/sub h/ C/sub 2v/, D/sub 2h/ and D/sub 3/ for C/sub 60/, C/sub 60/H/sub 2/, C/sub 60/H/sub 4/ and C/sub 60/H/sub 6/, respectively. Calculations were done at semiempirical level: AM1 for geometry optimizations and CNDO/S-CI for the spectra. The results were compared with our experimental spectra on C/sub 60/ and C/sub 60/ anthracene/sub 3/.