Rm. Dickson et T. Ziegler, A DENSITY-FUNCTIONAL STUDY OF THE ELECTRONIC-SPECTRUM OF PERMANGANATE, International journal of quantum chemistry, 58(6), 1996, pp. 681-687
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.