A density functional study of the electronic spectrum of permanganate

✍ Scribed by Ross M. Dickson; Tom Ziegler

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 557 KB
• Volume: 58
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)58:6<681::aid-qua10>3.0.co;2-0

✦ Synopsis

Multiplet splittings for six excited electronic configurations of the permanganate ion, MnO;, 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-' range is proposed. Fully symmetric (a,) vibrational frequencies are calculated, and the origm and magnitude of the most significant Jahn-Teller distortions of the excited states are discussed. @ 1996 John Wiley & Sons, Inc.

* Dedicated to Professor Jens Peder Dahl on the occasion of his 60th birthday.