Abstract
The quantum-chemical PM3 method was used to determine the structure of excited poly-C60(XII) and poly-C60(VIII) macromolecules containing diradical defects formed by cleavage of interpolyhedral C-C bonds and degradation of intrapolyhedral C=C bond. The relative energies of such excitations are estimated. The atomic free valences FA hybridization coefficients of valence-active atomic orbitals contributing maximum Fa ≈ FA to the FA value are calculated. The valent isomerism of the C60(XII) dodecaradical is discussed. The calculations are performed using the GAMESS computer program and a new SDIAG algorithm for diagonalization of large dense symmetric matrices.
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