A DENSITY-FUNCTIONAL STUDY OF THE ELECTRONIC-SPECTRUM OF PERMANGANATE

Multiplet splittings for six excited electronic configurations of the permanganate ion, MnO4-, are calculated. Earlier density functional ca lculations on the same subject are improved upon by the numerical eval uation of some two-electron integrals to resolve certain multidetermin antal states. Excellent agreement with the experimental spectrum is ob tained, and a reassignment of bands in the 25,000-35,000 cm(-1) range is proposed. Fully symmetric (a,) vibrational frequencies are calculat ed, and the origin and magnitude of the most significant Jahn-Teller d istortions of the excited states are discussed. (C) 1996 John Wiley & Sons, Inc.