Analysis on Excitation of Molecules with I_h Symmetry : Frozen Orbital Analysis and General Rules
A frozen-orbital analysis (FZOA) that has been proposed in order to analyze excitation between degenerate orbitals is applied to molecules with <I>I<SUB>h</SUB></I> symmetry such as (B<SUB>12</SUB>H<SUB>12</SUB>)<SUP>2−</SUP> and C<SUB>60</SUB>. In the FZOA approach, the ordering and the energy splittings of the excited states involving degenerate orbitals can be understood through a simple and intuitive picture. FZOA results for molecules with <I>I<SUB>h</SUB></I> symmetry also reveal that two general rules hold: (i) The highest transition among transitions between degenerate orbitals is dipole-allowed; (ii) The excitation energy of the highest transition is larger than those of the other transitions.
- Chemistry letters
Chemistry letters 37(3), 322-323, 2008-03-05
The Chemical Society of Japan