Abstract: | Multiplet splittings for six excited electronic configurations of the permanganate ion, MnO4−, are calculated. Earlier density functional calculations on the same subject are improved upon by the numerical evaluation of some two-electron integrals to resolve certain multideterminantal states. Excellent agreement with the experimental spectrum is obtained, and a reassignment of bands in the 25,000–35,000 cm−1 range is proposed. Fully symmetric (a1) vibrational frequencies are calculated, and the origin and magnitude of the most significant Jahn-Teller distortions of the excited states are discussed. © 1996 John Wiley & Sons, Inc. |