Chemical Physics Letters, Vol.356, No.1-2, 43-48, 2002
The fine-structure in the lowest triplet state of C-60 and C-70
We report on a calculation of the spin-spin interaction in the triplet state of the fullerenes C-60 and C-70, starting from the experimentally determined spin-density distributions, The results provide insight into the zero-field-splitting parameter D of C-60 and of C-70, in particular with regard to their sign difference. (C) 2002 Elsevier Science B.V. All rights reserved.